N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 438164
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O3/c1-4-25-14-18(10-11-19(25)26)21(27)24-13-17-9-6-12-23-22(17)28-20-15(2)7-5-8-16(20)3/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,24,27)
• InChIKey: XEGSZUSHYXNHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.192263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.869152
• LogD (pH = 7.4): 2.8692162
• Log P: 2.869217
• 摩尔折射率: 108.4014 cm^3
• 极化性: 41.5511 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5