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

• ChemBase编号: 851107
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(Oc3c(C)cccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H21N5O2/c1-14-6-2-5-9-18(14)27-15-10-12-25(13-11-15)20(26)17-8-4-3-7-16(17)19-21-23-24-22-19/h2-9,15H,10-13H2,1H3,(H,21,22,23,24)
• InChIKey: ZEYPGKAINZKMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5280172
• LogD (pH = 7.4): 1.1149597
• Log P: 2.7174308
• 摩尔折射率: 115.3174 cm^3
• 极化性: 39.01843 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4