(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 551623
• Molecular Formular: C32H45N3O5
• Molecular Mass: 551.7168
• Monoisotopic Mass: 551.33592156
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C32H45N3O5/c1-37-30-10-7-24(18-31(30)38-2)20-35-21-25(23-40-29-9-8-26-5-3-6-27(26)19-29)17-28(22-35)32(36)33-11-4-12-34-13-15-39-16-14-34/h7-10,18-19,25,28H,3-6,11-17,20-23H2,1-2H3,(H,33,36)/t25-,28+/m0/s1
• InChIKey: HKXUIYJDINQPEG-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351516
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9536843
• LogD (pH = 7.4): 2.1676292
• Log P: 3.4168434
• Molar Refractivity: 157.8755 cm^3
• Polarizability: 61.39308 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.0
• LOG S: -3.37
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 10