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

• ChemBase编号: 320846
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(CC(C(=O)NCC(=C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(=C)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O/c1-17(2)14-23-21(26)19-4-3-11-25(16-19)20-7-12-24(13-8-20)15-18-5-9-22-10-6-18/h5-6,9-10,19-20H,1,3-4,7-8,11-16H2,2H3,(H,23,26)
• InChIKey: NGSAEUQWMQZPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.943207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3296938
• LogD (pH = 7.4): -1.4269865
• Log P: 1.344139
• 摩尔折射率: 106.2864 cm^3
• 极化性: 41.464523 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: 1.41
• LOG S: -2.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6