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

• ChemBase编号: 715928
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nnnn1c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N5O2/c1-28-19-10-5-7-17(13-19)14-21(16-27)11-6-12-25(15-21)20-22-23-24-26(20)18-8-3-2-4-9-18/h2-5,7-10,13,27H,6,11-12,14-16H2,1H3
• InChIKey: JAQPYQHRXIWHHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.536234
• LogD (pH = 7.4): 3.5362341
• Log P: 3.5362341
• 摩尔折射率: 110.8404 cm^3
• 极化性: 41.605743 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6