1-cycloheptanecarbonyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 521423
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C1CCCCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-18(14-25-13-10-21-15-25)22-23-19(24)16-8-11-26(12-9-16)20(27)17-6-4-2-3-5-7-17/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: GYSXGAKCUJCJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptanecarbonyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cycloheptylcarbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89002025
• LogD (pH = 7.4): 1.354792
• Log P: 1.4155016
• 摩尔折射率: 106.1582 cm^3
• 极化性: 39.895767 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4