2-(3-methyl-3-phenylpiperidine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 429092
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC(C1)(C)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C20H21N5O2/c1-20(15-6-3-2-4-7-15)10-5-11-24(13-20)19(27)17-9-8-16(12-18(17)26)25-14-21-22-23-25/h2-4,6-9,12,14,26H,5,10-11,13H2,1H3
• InChIKey: VJQKHTXNHHUYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidine-1-carbonyl)-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.999842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3808794
• LogD (pH = 7.4): 3.285692
• Log P: 3.382241
• 摩尔折射率: 104.9523 cm^3
• 极化性: 39.01248 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 2.41
• LOG S: -3.54
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3