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

• ChemBase编号: 434507
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(26-17-20-7-2-1-3-8-20)21-9-6-14-28(18-21)23-11-15-27(16-12-23)19-22-10-4-5-13-25-22/h1-5,7-8,10,13,21,23H,6,9,11-12,14-19H2,(H,26,29)
• InChIKey: BZPYLAJBHIFOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.770979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7894945
• LogD (pH = 7.4): -0.47961032
• Log P: 2.1754727
• 摩尔折射率: 116.9321 cm^3
• 极化性: 45.78462 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: 1.92
• LOG S: -2.4
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6