2-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 466835
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N2C(C)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-15-7-4-5-12-24(15)20(25)19-14-23(22-21-19)13-17-10-6-9-16-8-2-3-11-18(16)17/h2-3,6,8-11,14-15H,4-5,7,12-13H2,1H3
• InChIKey: WABSVSSEVMVTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 2-methyl-1-{[1-(1-naphthylmethyl)-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): 3.6849637
• LogD (pH = 7.4): 3.6849637
• Log P: 3.6849637
• 摩尔折射率: 109.4418 cm^3
• 极化性: 38.289253 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: 3.05
• LOG S: -4.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3