1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 794243
• 分子式: C15H14ClF3N4O
• 平均质量: 358.7460696
• 单一同位素质量: 358.08082343
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCC(CC1)c1nnc[nH]1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N4O/c16-12-2-1-10(15(17,18)19)7-11(12)14(24)23-5-3-9(4-6-23)13-20-8-21-22-13/h1-2,7-9H,3-6H2,(H,20,21,22)
• InChIKey: DQRNZRKFWZOBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0667417
• LogD (pH = 7.4): 2.0657113
• Log P: 2.0669765
• 摩尔折射率: 85.1162 cm^3
• 极化性: 30.359184 Å^3
• 极化表面积: 61.88 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: 2.21
• LOG S: -3.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3