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

• ChemBase编号: 516723
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(24-16-18-5-3-11-23-15-18)19-6-4-12-26(17-19)21-9-13-25(14-10-21)20-7-1-2-8-20/h3,5,11,15,19-21H,1-2,4,6-10,12-14,16-17H2,(H,24,27)
• InChIKey: ZHHSQTNLHMUBHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.120292
• LogD (pH = 7.4): -1.6801337
• Log P: 1.7242297
• 摩尔折射率: 109.2549 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: 1.58
• LOG S: -2.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5