{3-[(2-methylphenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol

• ChemBase编号: 722801
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nnnn1c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-17-8-5-6-9-18(17)14-21(16-27)12-7-13-25(15-21)20-22-23-24-26(20)19-10-3-2-4-11-19/h2-6,8-11,27H,7,12-16H2,1H3
• InChIKey: BIOGMRJPQANOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2073264
• LogD (pH = 7.4): 4.207327
• Log P: 4.207327
• 摩尔折射率: 109.4184 cm^3
• 极化性: 40.85611 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5