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

• ChemBase编号: 785663
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C24H36N4O2/c29-23(15-19-5-1-2-6-19)27-13-9-22(10-14-27)28-12-4-8-21(18-28)24(30)26-17-20-7-3-11-25-16-20/h3,7,11,16,19,21-22H,1-2,4-6,8-10,12-15,17-18H2,(H,26,30)
• InChIKey: GHCLIIOAIDRXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9962904
• LogD (pH = 7.4): -0.64672035
• Log P: 1.4539572
• 摩尔折射率: 118.2892 cm^3
• 极化性: 46.172935 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