1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 449932
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C2CCN(CC2)C2CCCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(24-17-18-4-3-11-23-16-18)19-7-12-25(13-8-19)21-9-14-26(15-10-21)20-5-1-2-6-20/h3-4,11,16,19-21H,1-2,5-10,12-15,17H2,(H,24,27)
• InChIKey: LGRKOCIJXCMZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclopentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-cyclopentyl-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.133776
• LogD (pH = 7.4): -1.647473
• Log P: 1.5683223
• 摩尔折射率: 109.4089 cm^3
• 极化性: 42.8143 Å^3
• 极化表面积: 48.47 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: 0.52
• LOG S: -2.7
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5