4-{1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridine

• ChemBase编号: 711437
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCC(CC1)c1ccncc1)n1cnnc1
• InChI: InChI=1S/C19H18ClN5O/c20-18-11-16(25-12-22-23-13-25)1-2-17(18)19(26)24-9-5-15(6-10-24)14-3-7-21-8-4-14/h1-4,7-8,11-13,15H,5-6,9-10H2
• InChIKey: UYGDHWQFGRKQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6162353
• LogD (pH = 7.4): 1.7297949
• Log P: 1.7315125
• 摩尔折射率: 112.5279 cm^3
• 极化性: 38.4299 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3