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

• ChemBase编号: 766180
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(1-piperidinylcarbonyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.28275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21074764
• LogD (pH = 7.4): 1.9198698
• Log P: 3.2374034
• 摩尔折射率: 131.6737 cm^3
• 极化性: 50.07547 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5