3-cyclohexyl-N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

• ChemBase编号: 516697
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(nnn(c1)CCN(C(=O)CCC1CCCCC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C20H34N6O2/c1-23-10-13-25(14-11-23)20(28)18-16-26(22-21-18)15-12-24(2)19(27)9-8-17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3
• InChIKey: ZZUBPLJEXMWBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}propanamide
• 别名: 3-cyclohexyl-N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39314863
• LogD (pH = 7.4): 1.4766968
• Log P: 1.5434036
• 摩尔折射率: 120.5369 cm^3
• 极化性: 41.711643 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.07
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7