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

• ChemBase编号: 560734
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C16H18ClFN4O2/c17-12-1-2-14(15(18)7-12)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2
• InChIKey: STRUIRZJEDKBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(4-chloro-2-fluorobenzoyl)-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): 1.6495733
• LogD (pH = 7.4): 1.6495743
• Log P: 1.6495744
• 摩尔折射率: 99.8441 cm^3
• 极化性: 33.074917 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: 0.49
• LOG S: -2.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4