1-cyclohexyl-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine

• ChemBase编号: 789796
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCN(CC2)C2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-16-21-22-23-26(16)15-17-7-9-18(10-8-17)20(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h7-10,19H,2-6,11-15H2,1H3
• InChIKey: SJJNXLPNNQWPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine
• 别名: 1-cyclohexyl-4-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38069606
• LogD (pH = 7.4): 1.3890443
• Log P: 2.144632
• 摩尔折射率: 118.524 cm^3
• 极化性: 39.828827 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4