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

• ChemBase编号: 577838
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CNCCC1)C
• Canonical SMILES: O=C(C1(C)CCCNC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-19(7-3-8-22-12-19)18(25)24-11-13-4-2-9-23-17(13)26-14-5-6-15(20)16(21)10-14/h2,4-6,9-10,22H,3,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: AXNULZGBBVPGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3063568
• LogD (pH = 7.4): 0.5887762
• Log P: 2.8958366
• 摩尔折射率: 93.584 cm^3
• 极化性: 35.866882 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5