N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 589085
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(c(Oc2c(CNC(=O)C3N(CC)CCCC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H25F2N3O2/c1-3-26-12-5-4-8-16(26)20(27)25-13-15-7-6-11-24-21(15)28-17-10-9-14(2)18(22)19(17)23/h6-7,9-11,16H,3-5,8,12-13H2,1-2H3,(H,25,27)
• InChIKey: PDNSURMXBDZDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.721944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.648679
• LogD (pH = 7.4): 3.3743024
• Log P: 3.9043872
• 摩尔折射率: 103.9115 cm^3
• 极化性: 39.456966 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: 4.08
• LOG S: -4.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5