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

• ChemBase编号: 475264
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-19-22-8-4-13-26-18-22)23-9-5-14-29(20-23)24-11-16-28(17-12-24)15-10-21-6-2-1-3-7-21/h1-4,6-8,13,18,23-24H,5,9-12,14-17,19-20H2,(H,27,30)
• InChIKey: TWJIYHPHJFSBFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.098189
• LogD (pH = 7.4): -0.65817255
• Log P: 2.382662
• 摩尔折射率: 122.2093 cm^3
• 极化性: 47.552807 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7