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

• ChemBase编号: 556780
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ncccc2C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C17H25N3O3/c1-13-4-3-8-18-15(13)7-9-19-17(22)14-5-6-16(21)20(12-14)10-11-23-2/h3-4,8,14H,5-7,9-12H2,1-2H3,(H,19,22)
• InChIKey: JFGYUQVTCWLFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04457505
• LogD (pH = 7.4): 0.17380354
• Log P: 0.17575206
• 摩尔折射率: 87.278 cm^3
• 极化性: 33.850204 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6