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

• ChemBase编号: 820238
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C24H32N4O/c29-24(26-17-21-8-4-12-25-16-21)22-9-5-13-28(19-22)23-10-14-27(15-11-23)18-20-6-2-1-3-7-20/h1-4,6-8,12,16,22-23H,5,9-11,13-15,17-19H2,(H,26,29)
• InChIKey: PXIKQYIZHUHIEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1502013
• LogD (pH = 7.4): -0.82000035
• Log P: 2.094001
• 摩尔折射率: 117.4543 cm^3
• 极化性: 45.78376 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: -2.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6