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

• ChemBase编号: 865148
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C2CCCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCCC1)Cn1ccnc1C
• InChI: InChI=1S/C20H32N6/c1-16-21-11-13-25(16)15-19-22-23-20(24(19)2)17-8-7-12-26(14-17)18-9-5-3-4-6-10-18/h11,13,17-18H,3-10,12,14-15H2,1-2H3
• InChIKey: AJOFNNQZYBFAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3008285
• LogD (pH = 7.4): -0.5271544
• Log P: 2.1533477
• 摩尔折射率: 105.9857 cm^3
• 极化性: 40.045704 Å^3

Provided by Chembridge

• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.1