4-cyclohexyl-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 817665
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCN(CC2)C2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H27N7O/c1-15-21-22-23-26(15)18-9-7-16(8-10-18)20-19(27)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,27)
• InChIKey: BDHPTUUAPCLUEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52152514
• LogD (pH = 7.4): 1.2525243
• Log P: 2.1316419
• 摩尔折射率: 107.831 cm^3
• 极化性: 40.079967 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3