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

• ChemBase编号: 631577
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-7-5-8-16(2)20(15)27-21-17(9-6-11-22-21)13-23-18(25)14-24-12-4-3-10-19(24)26/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: AILGSHDZMPTDEE-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.956784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6116755
• LogD (pH = 7.4): 2.6117396
• Log P: 2.6117404
• 摩尔折射率: 103.6515 cm^3
• 极化性: 39.711155 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: 3.12
• LOG S: -3.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6