N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 660300
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O3/c1-2-25-12-14(5-8-18(25)26)19(27)24-11-13-4-3-9-23-20(13)28-15-6-7-16(21)17(22)10-15/h3-4,6-7,9-10,14H,2,5,8,11-12H2,1H3,(H,24,27)
• InChIKey: HKZPDRCCYIKRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.744417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.127713
• LogD (pH = 7.4): 2.127777
• Log P: 2.127778
• 摩尔折射率: 98.7518 cm^3
• 极化性: 37.45282 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: 2.31
• LOG S: -3.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5