1-[(4-chloro-3-fluorophenyl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 778991
• 分子式: C14H16ClFN4
• 平均质量: 294.7550432
• 单一同位素质量: 294.10475243
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C14H16ClFN4/c15-12-2-1-10(7-13(12)16)8-20-5-3-11(4-6-20)14-17-9-18-19-14/h1-2,7,9,11H,3-6,8H2,(H,17,18,19)
• InChIKey: GMWARVCDRFZNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(4-chloro-3-fluorobenzyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.7808895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07777528
• LogD (pH = 7.4): 1.6638935
• Log P: 1.9752344
• 摩尔折射率: 79.0298 cm^3
• 极化性: 29.21641 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3