N-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}benzamide

• ChemBase编号: 849744
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(nnc1)CC1CCN(C(=O)NC(=O)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c28-21(18-7-3-1-4-8-18)24-22(29)26-13-11-17(12-14-26)15-20-25-23-16-27(20)19-9-5-2-6-10-19/h1-10,16-17H,11-15H2,(H,24,28,29)
• InChIKey: XNBBPJNMYSPYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}benzamide
• IUPAC传统名: N-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}benzamide
• 别名: N-benzoyl-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.526222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3099227
• LogD (pH = 7.4): 2.3100536
• Log P: 2.3103821
• 摩尔折射率: 122.149 cm^3
• 极化性: 42.251026 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4