2-(2-chloro-6-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 510817
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: N1(c2c(CNC(=O)Cc3c(F)cccc3Cl)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H21ClFN3O2/c20-16-6-1-7-17(21)15(16)10-18(26)23-11-13-4-2-8-22-19(13)24-9-3-5-14(25)12-24/h1-2,4,6-8,14,25H,3,5,9-12H2,(H,23,26)
• InChIKey: NPSNSEDRRDGZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.279367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0794017
• LogD (pH = 7.4): 2.7362165
• Log P: 2.7592387
• 摩尔折射率: 99.807 cm^3
• 极化性: 37.57779 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.45
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5