N-(3-chloro-2-fluorophenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 377740
• 分子式: C14H15ClFN5O
• 平均质量: 323.7532032
• 单一同位素质量: 323.09491603
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C14H15ClFN5O/c15-11-2-1-3-12(13(11)16)19-14(22)20-6-4-10(5-7-20)21-8-17-18-9-21/h1-3,8-10H,4-7H2,(H,19,22)
• InChIKey: DMLRMLSGFZMRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-fluorophenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-fluorophenyl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-fluorophenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.309591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0258839
• LogD (pH = 7.4): 1.0260922
• Log P: 1.0261463
• 摩尔折射率: 84.001 cm^3
• 极化性: 30.206692 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2