1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-methylpiperidine

• ChemBase编号: 455335
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(C(=O)N2C(C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O/c1-12-6-4-5-9-21(12)16(22)15-11-20(19-18-15)10-13-7-2-3-8-14(13)17/h2-3,7-8,11-12H,4-6,9-10H2,1H3
• InChIKey: GNMVFSIDVAYDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2995317
• LogD (pH = 7.4): 3.2995317
• Log P: 3.2995317
• 摩尔折射率: 97.7964 cm^3
• 极化性: 32.671623 Å^3
• 极化表面积: 51.02 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: 2.58
• LOG S: -3.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3