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

• ChemBase编号: 442165
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN([C@@H]3[C@@H](O)CCCC3)CC2)c(cc1)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C19H27N7O2/c1-14-6-7-15(26-13-20-22-23-26)12-16(14)21-19(28)25-10-8-24(9-11-25)17-4-2-3-5-18(17)27/h6-7,12-13,17-18,27H,2-5,8-11H2,1H3,(H,21,28)/t17-,18-/m0/s1
• InChIKey: CCWFXPHIKBFKDP-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2512665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8080711
• LogD (pH = 7.4): 0.9174259
• Log P: 1.447095
• 摩尔折射率: 109.793 cm^3
• 极化性: 40.718857 Å^3
• 极化表面积: 99.41 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.64
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 3