3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 400501
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H27N3O2S/c1-14-4-3-5-17(22)20(14)11-8-16(21)18-15-6-9-19(10-7-15)12-13-23-2/h3-5,15H,6-13H2,1-2H3,(H,18,21)
• InChIKey: AUVIIOBYFDJVQQ-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-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.858773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6430554
• LogD (pH = 7.4): -0.94255966
• Log P: 0.39351544
• 摩尔折射率: 98.841 cm^3
• 极化性: 37.105156 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.43
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7