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

• ChemBase编号: 727198
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCC(CC1)Oc1ccccc1C)n1cnnn1
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-3-5-19(14)28-16-8-10-24(11-9-16)20(27)17-7-6-15(12-18(17)26)25-13-21-22-23-25/h2-7,12-13,16,26H,8-11H2,1H3
• InChIKey: VQHVJTWCRDTKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.00037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8193698
• LogD (pH = 7.4): 2.7242856
• Log P: 2.82073
• 摩尔折射率: 106.871 cm^3
• 极化性: 39.630108 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.06
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4