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

• ChemBase编号: 501169
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-28-21(27)16-9-11-24(12-10-16)20(26)19-14-25(23-22-19)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-8,14,16H,9-13H2,1H3
• InChIKey: AROMQNIRILLLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6370273
• LogD (pH = 7.4): 2.6370273
• Log P: 2.6370273
• 摩尔折射率: 116.032 cm^3
• 极化性: 40.88248 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.28
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4