1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 746614
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H36N4O2/c29-23(16-19-6-1-2-7-19)27-14-10-22(11-15-27)28-13-5-8-20(18-28)24(30)26-17-21-9-3-4-12-25-21/h3-4,9,12,19-20,22H,1-2,5-8,10-11,13-18H2,(H,26,30)
• InChIKey: YYBQCZUXUCJNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopentylacetyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.857291
• LogD (pH = 7.4): -0.54257387
• Log P: 1.5354291
• 摩尔折射率: 117.767 cm^3
• 极化性: 46.173782 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6