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

• ChemBase编号: 640745
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(CC2)(c2ccccc2)O)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-18(16-9-5-4-8-15(16)17-20-22-23-21-17)24-12-10-19(26,11-13-24)14-6-2-1-3-7-14/h1-9,26H,10-13H2,(H,20,21,22,23)
• InChIKey: YTTKYQRGVXIIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32868555
• LogD (pH = 7.4): -0.08437161
• Log P: 1.5180998
• 摩尔折射率: 110.5185 cm^3
• 极化性: 37.19199 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3