1-(carbamoylmethyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 825256
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(NCc1cc(nc(c1)C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C16H24N4O2/c1-11-7-13(8-12(2)19-11)9-18-16(22)14-3-5-20(6-4-14)10-15(17)21/h7-8,14H,3-6,9-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: YVZYSUNAWPBGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6738853
• LogD (pH = 7.4): -1.1973461
• Log P: -0.8794047
• 摩尔折射率: 84.6344 cm^3
• 极化性: 32.7531 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: -0.55
• LOG S: -0.96
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5