1-(carbamoylmethyl)-N-[1-(6-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 610568
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(NC(c1nc(ccc1)C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(c1cccc(n1)C)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H24N4O2/c1-11-4-3-5-14(18-11)12(2)19-16(22)13-6-8-20(9-7-13)10-15(17)21/h3-5,12-13H,6-10H2,1-2H3,(H2,17,21)(H,19,22)
• InChIKey: POBBYNZCUZSYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(6-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(6-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(6-methyl-2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.749151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2684674
• LogD (pH = 7.4): -0.6330107
• Log P: -0.36053875
• 摩尔折射率: 84.0146 cm^3
• 极化性: 32.82917 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -0.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5