(1-{[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 408553
• 分子式: C16H17ClF2N4O2
• 平均质量: 370.7815864
• 单一同位素质量: 370.10080992
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c(cc(c(c1)F)F)Cl
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C16H17ClF2N4O2/c17-13-6-15(19)14(18)5-12(13)16(25)22-3-1-10(2-4-22)7-23-8-11(9-24)20-21-23/h5-6,8,10,24H,1-4,7,9H2
• InChIKey: XGLZJNRAZIGGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(2-chloro-4,5-difluorobenzoyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7922753
• LogD (pH = 7.4): 1.7922763
• Log P: 1.7922764
• 摩尔折射率: 100.0605 cm^3
• 极化性: 32.878677 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4