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

• ChemBase编号: 698810
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(C)CCCC1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CC1CCCCN1C(=O)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-8-6-9-16(2)19(15)28-21-18(11-7-12-23-21)14-24-20(26)22(27)25-13-5-4-10-17(25)3/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3,(H,24,26)
• InChIKey: CQZYUCPUXSKSRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6886559
• LogD (pH = 7.4): 3.6887152
• Log P: 3.6887207
• 摩尔折射率: 108.4263 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5