N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 784663
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O3/c20-14-6-7-16(15(21)10-14)27-19-13(4-3-8-22-19)11-23-17(25)12-24-9-2-1-5-18(24)26/h3-4,6-8,10H,1-2,5,9,11-12H2,(H,23,25)
• InChIKey: XAIGODWQBLWAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.484827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8702464
• LogD (pH = 7.4): 1.8703004
• Log P: 1.8703015
• 摩尔折射率: 94.0019 cm^3
• 极化性: 35.630447 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: 2.21
• LOG S: -3.62
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6