5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyridine

• ChemBase编号: 753416
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(cc(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-12-15(2)21-13-19(14)20(23)22-10-8-18(9-11-22)25-17-6-4-16(24-3)5-7-17/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: HNLJYOVLEQVSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyridine
• IUPAC传统名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyridine
• 别名: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2,4-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9686855
• LogD (pH = 7.4): 2.1891263
• Log P: 2.1928973
• 摩尔折射率: 96.853 cm^3
• 极化性: 37.059536 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4