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

• ChemBase ID: 367093
• Molecular Formular: C30H39N3O4
• Molecular Mass: 505.64836
• Monoisotopic Mass: 505.29405674
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H39N3O4/c1-36-27-12-9-21(15-28(27)37-2)18-32-19-24(16-25(20-32)30(35)33-13-4-3-5-14-33)29(34)31-26-11-10-22-7-6-8-23(22)17-26/h9-12,15,17,24-25H,3-8,13-14,16,18-20H2,1-2H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: VTBUJQLCRIMTBD-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.162687
• LogD (pH = 7.4): 2.886394
• Log P: 4.1397333
• Molar Refractivity: 146.757 cm^3
• Polarizability: 56.010376 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.44
• LOG S: -4.67
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5