4-chloro-3-fluoro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 487349
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: N1(c2c(CNC(=O)c3cc(c(cc3)Cl)F)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-6-5-12(9-16(15)20)18(25)22-10-13-3-1-7-21-17(13)23-8-2-4-14(24)11-23/h1,3,5-7,9,14,24H,2,4,8,10-11H2,(H,22,25)
• InChIKey: HXMLIDTWKIXREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-fluoro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-3-fluoro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 4-chloro-3-fluoro-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.038938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0992851
• LogD (pH = 7.4): 2.756055
• Log P: 2.7790735
• 摩尔折射率: 95.7556 cm^3
• 极化性: 35.56505 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4