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

• ChemBase编号: 341181
• 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)CC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(24-15-19-6-2-10-23-14-19)20-7-3-11-26(17-20)21-8-12-25(13-9-21)16-18-4-1-5-18/h2,6,10,14,18,20-21H,1,3-5,7-9,11-13,15-17H2,(H,24,27)
• InChIKey: YCIJREJKGKECIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.293139
• LogD (pH = 7.4): -1.8552109
• Log P: 1.5946738
• 摩尔折射率: 109.3847 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6