1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

• ChemBase编号: 717671
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCC2)CCC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)CN1CCNCC1)C1CCCCC1
• InChI: InChI=1S/C20H34N6O/c27-20(18-6-2-1-3-7-18)25-10-4-5-17(13-25)14-26-16-19(22-23-26)15-24-11-8-21-9-12-24/h16-18,21H,1-15H2
• InChIKey: ZMPXMQQEFAEYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methyl)piperazine
• 别名: 1-[(1-{[1-(cyclohexylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7404963
• LogD (pH = 7.4): -0.42769057
• Log P: 1.3765305
• 摩尔折射率: 117.738 cm^3
• 极化性: 41.481754 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5