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

• ChemBase编号: 509648
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nnnn1c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N5O2/c1-28-19-9-5-6-17(14-19)15-21(16-27)10-12-25(13-11-21)20-22-23-24-26(20)18-7-3-2-4-8-18/h2-9,14,27H,10-13,15-16H2,1H3
• InChIKey: HSNXKNOUTBRTNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3803263
• LogD (pH = 7.4): 3.3803265
• Log P: 3.3803265
• 摩尔折射率: 110.9944 cm^3
• 极化性: 41.605816 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: 2.83
• LOG S: -4.38
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6