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

• ChemBase编号: 434414
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CC(c2ccccc2)(CCC1)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-20(15-8-3-2-4-9-15)12-7-13-25(14-20)19(26)17-11-6-5-10-16(17)18-21-23-24-22-18/h2-6,8-11H,7,12-14H2,1H3,(H,21,22,23,24)
• InChIKey: HWQXAQMIUCOWQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0895193
• LogD (pH = 7.4): 1.6764705
• Log P: 3.278942
• 摩尔折射率: 113.3987 cm^3
• 极化性: 38.414085 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3