N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 603438
• 分子式: C15H15ClF3N5O
• 平均质量: 373.7607096
• 单一同位素质量: 373.09172247
• SMILES: c1(C(F)(F)F)c(NC(=O)N2CCC(n3cnnc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H15ClF3N5O/c16-10-1-2-13(12(7-10)15(17,18)19)22-14(25)23-5-3-11(4-6-23)24-8-20-21-9-24/h1-2,7-9,11H,3-6H2,(H,22,25)
• InChIKey: VULXHDRBUNXFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.139973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.761031
• LogD (pH = 7.4): 1.761282
• Log P: 1.7612928
• 摩尔折射率: 89.7583 cm^3
• 极化性: 31.699228 Å^3
• 极化表面积: 63.05 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: 2.61
• LOG S: -4.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3