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

• ChemBase编号: 487739
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(26-17-20-5-2-1-3-6-20)22-7-4-14-28(19-22)23-10-15-27(16-11-23)18-21-8-12-25-13-9-21/h1-3,5-6,8-9,12-13,22-23H,4,7,10-11,14-19H2,(H,26,29)
• InChIKey: XQOAWEMROWEISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.811401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.57904
• LogD (pH = 7.4): -0.665817
• Log P: 2.094001
• 摩尔折射率: 117.4543 cm^3
• 极化性: 45.783497 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: 2.16
• LOG S: -2.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6