2-(1-{[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 584868
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(F)cccc2Cl)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C17H20ClFN4O2/c18-14-2-1-3-15(19)16(14)17(25)22-7-4-12(5-8-22)10-23-11-13(6-9-24)20-21-23/h1-3,11-12,24H,4-10H2
• InChIKey: HGPUPVPJALWLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2-chloro-6-fluorobenzoyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8865831
• LogD (pH = 7.4): 1.8865871
• Log P: 1.8865871
• 摩尔折射率: 104.5435 cm^3
• 极化性: 34.841568 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5