1-(2-methoxyethyl)-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 607541
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(ccc2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C16H23N3O3/c1-12-4-3-5-14(18-12)10-17-16(21)13-6-7-15(20)19(11-13)8-9-22-2/h3-5,13H,6-11H2,1-2H3,(H,17,21)
• InChIKey: GTJQFKMHTDSHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.181545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52971566
• LogD (pH = 7.4): -0.44451702
• Log P: -0.4433119
• 摩尔折射率: 82.1289 cm^3
• 极化性: 32.01319 Å^3
• 极化表面积: 71.53 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: 0.16
• LOG S: -1.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5