1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 625568
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O/c1-3-11-21(12-4-2)13-5-6-14-26(21)20(27)19-16-25(24-23-19)15-17-7-9-18(22)10-8-17/h3-4,7-10,16H,1-2,5-6,11-15H2
• InChIKey: ZLARTTJLMRDTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9063144
• LogD (pH = 7.4): 4.9063144
• Log P: 4.9063144
• 摩尔折射率: 120.7728 cm^3
• 极化性: 41.364376 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7