(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 607344
• Molecular Formular: C32H44N4O5
• Molecular Mass: 564.71556
• Monoisotopic Mass: 564.33117053
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C32H44N4O5/c1-39-29-10-7-23(17-30(29)40-2)20-36-21-26(31(37)33-11-4-12-35-13-15-41-16-14-35)18-27(22-36)32(38)34-28-9-8-24-5-3-6-25(24)19-28/h7-10,17,19,26-27H,3-6,11-16,18,20-22H2,1-2H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1
• InChIKey: NRAYRVGXXAEVDK-RRPNLBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[3-(4-morpholinyl)propyl]-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24537
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5203713
• LogD (pH = 7.4): 1.5834279
• Log P: 2.9257948
• Molar Refractivity: 161.6773 cm^3
• Polarizability: 61.916393 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.74
• LOG S: -3.07
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 9