N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 784895
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CN2CCCCC2)cccn1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-8-6-9-17(2)20(16)26-21-18(10-7-11-22-21)14-23-19(25)15-24-12-4-3-5-13-24/h6-11H,3-5,12-15H2,1-2H3,(H,23,25)
• InChIKey: PIVBOODPABVORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.119871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5884393
• LogD (pH = 7.4): 3.2189293
• Log P: 3.5636406
• 摩尔折射率: 104.026 cm^3
• 极化性: 40.02893 Å^3
• 极化表面积: 54.46 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: 4.13
• LOG S: -3.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6