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

• ChemBase编号: 487427
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1CC(COc2ccc(cc2)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C21H23N5O2/c1-15-8-10-17(11-9-15)28-14-16-5-4-12-26(13-16)21(27)19-7-3-2-6-18(19)20-22-24-25-23-20/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,23,24,25)
• InChIKey: YQSPOJCJKRPUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0301723
• LogD (pH = 7.4): 1.617117
• Log P: 3.2195883
• 摩尔折射率: 120.0366 cm^3
• 极化性: 40.85736 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5