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

• ChemBase编号: 579188
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cncc1)C1CC1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H30N6/c1-2-4-17(5-3-1)25-11-8-16(9-12-25)20-23-22-19(26(20)18-6-7-18)14-24-13-10-21-15-24/h10,13,15-18H,1-9,11-12,14H2
• InChIKey: CORVNYPUDNPPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclohexyl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-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): -2.0545876
• LogD (pH = 7.4): -0.45559615
• Log P: 1.8953714
• 摩尔折射率: 104.3092 cm^3
• 极化性: 39.395035 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: 1.99
• LOG S: -2.48
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5