(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 766180
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)N1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H34N4O2/c32-26(29-25-8-7-21-5-4-6-22(21)16-25)23-15-24(27(33)31-13-2-1-3-14-31)19-30(18-23)17-20-9-11-28-12-10-20/h7-12,16,23-24H,1-6,13-15,17-19H2,(H,29,32)/t23-,24+/m1/s1
• InChIKey: AYKWDQHXUJFERE-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(1-piperidinylcarbonyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21074764
• LogD (pH = 7.4): 1.9198698
• Log P: 3.2374034
• Molar Refractivity: 131.6737 cm^3
• Polarizability: 50.07547 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -4.68
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5