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

• ChemBase编号: 577329
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(CNC(=O)C2CN(CCC2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-24-9-3-5-14(12-24)18(25)23-11-13-4-2-8-22-19(13)26-17-7-6-15(20)10-16(17)21/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3,(H,23,25)
• InChIKey: SERXKQVFSFQKPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.772565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5348371
• LogD (pH = 7.4): 0.9974841
• Log P: 2.7228703
• 摩尔折射率: 94.3777 cm^3
• 极化性: 35.869053 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.72
• LOG S: -3.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5