(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 531976
• Molecular Formular: C34H41N3O6
• Molecular Mass: 587.70584
• Monoisotopic Mass: 587.29953605
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(c(c3)OC)OC)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)ccc1OC
• InChI: InChI=1S/C34H41N3O6/c1-40-29-12-8-22(14-31(29)42-3)18-35-33(38)26-16-27(34(39)36-28-11-10-24-6-5-7-25(24)17-28)21-37(20-26)19-23-9-13-30(41-2)32(15-23)43-4/h8-15,17,26-27H,5-7,16,18-21H2,1-4H3,(H,35,38)(H,36,39)/t26-,27+/m0/s1
• InChIKey: SEQKREQNIKVCOK-RRPNLBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N',1-bis(3,4-dimethoxybenzyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196476
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.529574
• LogD (pH = 7.4): 3.2633667
• Log P: 4.4748216
• Molar Refractivity: 167.2573 cm^3
• Polarizability: 64.00388 Å^3
• Polar Surface Area: 98.36 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: 5.49
• LOG S: -4.48
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7