2-phenyl-1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 571571
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-19(14-15-6-2-1-3-7-15)16-10-12-26(13-11-16)21(28)18-9-5-4-8-17(18)20-22-24-25-23-20/h1-9,16,19,27H,10-14H2,(H,22,23,24,25)
• InChIKey: VJGJCGZZGFUATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[2-(1H-tetrazol-5-yl)benzoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 4.133299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.213948
• LogD (pH = 7.4): 0.80088884
• Log P: 2.4033601
• 摩尔折射率: 119.8721 cm^3
• 极化性: 40.799892 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5