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

• ChemBase编号: 628422
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)NC1CCCCC1)CN(C)C
• InChI: InChI=1S/C19H34N6O/c1-4-25-17(14-23(2)3)21-22-18(25)15-10-12-24(13-11-15)19(26)20-16-8-6-5-7-9-16/h15-16H,4-14H2,1-3H3,(H,20,26)
• InChIKey: ZRYCJCRSKDIAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.110102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019236142
• LogD (pH = 7.4): 0.96454495
• Log P: 1.0153574
• 摩尔折射率: 105.7698 cm^3
• 极化性: 39.9048 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.29
• LOG S: -3.8
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5