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

• ChemBase编号: 794975
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H21N5O2/c1-15-3-2-4-19(13-15)27-18-9-11-24(12-10-18)20(26)16-5-7-17(8-6-16)25-14-21-22-23-25/h2-8,13-14,18H,9-12H2,1H3
• InChIKey: BVMMUVVDPLSJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.474295
• LogD (pH = 7.4): 2.4742951
• Log P: 2.4742951
• 摩尔折射率: 104.8901 cm^3
• 极化性: 39.006886 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4