methyl 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 762068
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H22N6O2/c1-11-16-6-8-20(11)10-13-17-18-14(19(13)2)12-5-4-7-21(9-12)15(22)23-3/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: PAZQHXDOICRTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: methyl 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2493917
• LogD (pH = 7.4): -0.4666089
• Log P: -0.24430597
• 摩尔折射率: 86.2653 cm^3
• 极化性: 32.087124 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.47
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4