N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 679527
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(c2c(CNC(=O)CCSC)cccn2)CC(O)CCC1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C15H23N3O2S/c1-21-9-6-14(20)17-10-12-4-2-7-16-15(12)18-8-3-5-13(19)11-18/h2,4,7,13,19H,3,5-6,8-11H2,1H3,(H,17,20)
• InChIKey: IVOQPCJVHKEPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.770655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5564579
• LogD (pH = 7.4): 1.2132739
• Log P: 1.2362956
• 摩尔折射率: 87.1451 cm^3
• 极化性: 33.14864 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 0.85
• LOG S: -3.42
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5