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

• ChemBase编号: 375217
• 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(CC2CCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CCCCC1)Cn1ccnc1C
• InChI: InChI=1S/C20H32N6/c1-16-21-10-12-26(16)15-19-22-23-20(24(19)2)18-9-6-11-25(14-18)13-17-7-4-3-5-8-17/h10,12,17-18H,3-9,11,13-15H2,1-2H3
• InChIKey: JNHHWNVKIYFBLP-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4031804
• LogD (pH = 7.4): -0.47511023
• Log P: 2.0237918
• 摩尔折射率: 106.1155 cm^3
• 极化性: 40.045704 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: 2.67
• LOG S: -3.07
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5