3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[4-(methylamino)butyl]propanamide

• ChemBase编号: 643846
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C14H23N3O2/c1-12-6-5-7-14(19)17(12)11-8-13(18)16-10-4-3-9-15-2/h5-7,15H,3-4,8-11H2,1-2H3,(H,16,18)
• InChIKey: TYWOEOMIABWDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[4-(methylamino)butyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[4-(methylamino)butyl]propanamide
• 别名: N-[4-(methylamino)butyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.056616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4412682
• LogD (pH = 7.4): -2.9102876
• Log P: -0.21274084
• 摩尔折射率: 78.4984 cm^3
• 极化性: 29.248266 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.12
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 8