1-ethyl-3-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 582086
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)NCCCn2c(=O)cccc2C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H29N3O2/c1-4-20-12-6-10-18(3,14-20)17(23)19-11-7-13-21-15(2)8-5-9-16(21)22/h5,8-9H,4,6-7,10-14H2,1-3H3,(H,19,23)
• InChIKey: HLWSFFXZECINOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.980431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3507845
• LogD (pH = 7.4): -1.2452904
• Log P: 1.0797888
• 摩尔折射率: 95.842 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 52.65 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: 1.33
• LOG S: -2.67
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6