N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 314690
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(CC(C)(C)C)CCC(CNC(=O)Cc2ccncc2)CC1
• Canonical SMILES: O=C(Cc1ccncc1)NCC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C18H29N3O/c1-18(2,3)14-21-10-6-16(7-11-21)13-20-17(22)12-15-4-8-19-9-5-15/h4-5,8-9,16H,6-7,10-14H2,1-3H3,(H,20,22)
• InChIKey: WSUAZSHHAZVEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.858683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6317238
• LogD (pH = 7.4): -0.4561768
• Log P: 1.9197661
• 摩尔折射率: 90.339 cm^3
• 极化性: 35.37996 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6