3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 777831
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-5-4-13-24(16-17)20-10-8-19(9-11-20)15-23-21(26)12-14-25-18(2)6-3-7-22(25)27/h3,6-11,17H,4-5,12-16H2,1-2H3,(H,23,26)
• InChIKey: OAERNWSTPLPFKG-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-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[4-(3-methylpiperidin-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.836993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2925322
• LogD (pH = 7.4): 2.6160216
• Log P: 2.6221962
• 摩尔折射率: 111.9188 cm^3
• 极化性: 41.406418 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6