1-(4-cyclohexylpiperazin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 485575
• 分子式: C20H35N7O
• 平均质量: 389.5382
• 单一同位素质量: 389.29030878
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H35N7O/c1-17-7-9-24(10-8-17)15-19-21-22-23-27(19)16-20(28)26-13-11-25(12-14-26)18-5-3-2-4-6-18/h17-18H,2-16H2,1H3
• InChIKey: HIGHALMFZYXGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-cyclohexyl-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2805758
• LogD (pH = 7.4): 0.4012115
• Log P: 1.269443
• 摩尔折射率: 122.8594 cm^3
• 极化性: 42.46553 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -0.72
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5