N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 649105
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(c2c(CNC(=O)CSc3ccccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-16-7-5-11-22(13-16)19-15(6-4-10-20-19)12-21-18(24)14-25-17-8-2-1-3-9-17/h1-4,6,8-10,16,23H,5,7,11-14H2,(H,21,24)
• InChIKey: IUYOJCKVDWFJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.694401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4897747
• LogD (pH = 7.4): 2.1465888
• Log P: 2.1696105
• 摩尔折射率: 102.4693 cm^3
• 极化性: 39.035843 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: 2.1
• LOG S: -4.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6