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

• ChemBase编号: 783094
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H32N6/c1-3-26-19(15-25-14-11-21-16(25)2)22-23-20(26)17-9-12-24(13-10-17)18-7-5-4-6-8-18/h11,14,17-18H,3-10,12-13,15H2,1-2H3
• InChIKey: HBKWCTFSAPAMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclohexyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-cyclohexyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)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): -2.5202436
• LogD (pH = 7.4): -0.6044684
• Log P: 1.9096795
• 摩尔折射率: 106.2873 cm^3
• 极化性: 40.04581 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.03
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5