4-benzoyl-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine

• ChemBase编号: 443816
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17-7-5-6-10-20(17)15-27-16-21(24-25-27)23(29)26-13-11-19(12-14-26)22(28)18-8-3-2-4-9-18/h2-10,16,19H,11-15H2,1H3
• InChIKey: DQWZOMNAIMQPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 4-benzoyl-1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: (1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.309895
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.769317
• LogD (pH = 7.4): 3.769317
• Log P: 3.769317
• 摩尔折射率: 123.671 cm^3
• 极化性: 42.187817 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.46
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5