1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 818218
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: C(=O)(N(CC=C)CC=C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)CC=C
• InChI: InChI=1S/C24H36N4O/c1-4-13-28(14-5-2)24(29)21-9-17-27(18-10-21)23-11-15-26(16-12-23)19-22-8-6-7-20(3)25-22/h4-8,21,23H,1-2,9-19H2,3H3
• InChIKey: WRVWYIRWDCCCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N,N-diallyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8994634
• LogD (pH = 7.4): -0.21219274
• Log P: 2.1126382
• 摩尔折射率: 120.2871 cm^3
• 极化性: 46.684177 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.13
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8