({5-[1-(cyclohexylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 717049
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)CC1CCCCC1)C
• InChI: InChI=1S/C20H35N5/c1-23(2)15-19-21-22-20(25(19)18-8-9-18)17-10-12-24(13-11-17)14-16-6-4-3-5-7-16/h16-18H,3-15H2,1-2H3
• InChIKey: LAZZUDBZQFCOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.173994
• LogD (pH = 7.4): -0.032208715
• Log P: 2.3221018
• 摩尔折射率: 105.1186 cm^3
• 极化性: 40.12048 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.09
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6