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

• ChemBase编号: 454418
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(CNC(=O)C2N(CC)CCCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O2/c1-2-25-11-4-3-7-18(25)19(26)24-13-14-6-5-10-23-20(14)27-15-8-9-16(21)17(22)12-15/h5-6,8-10,12,18H,2-4,7,11,13H2,1H3,(H,24,26)
• InChIKey: CNVNQDQBHKNYAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1339338
• LogD (pH = 7.4): 2.8598814
• Log P: 3.390966
• 摩尔折射率: 98.8703 cm^3
• 极化性: 37.697666 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: 3.78
• LOG S: -4.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5