N-(2-methylphenyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 784553
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)Nc1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-7-5-6-10-19(16)22-21(27)25-13-11-18(12-14-25)26-15-20(23-24-26)17-8-3-2-4-9-17/h2-10,15,18H,11-14H2,1H3,(H,22,27)
• InChIKey: OTRDZNLMKVKFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7281256
• LogD (pH = 7.4): 3.7281263
• Log P: 3.7281265
• 摩尔折射率: 117.9779 cm^3
• 极化性: 41.23733 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: 2.03
• LOG S: -3.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3