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

• ChemBase编号: 831743
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(c(CNC(=O)CN2CCC(CC2)O)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O3/c20-14-3-4-17(16(21)10-14)27-19-13(2-1-7-22-19)11-23-18(26)12-24-8-5-15(25)6-9-24/h1-4,7,10,15,25H,5-6,8-9,11-12H2,(H,23,26)
• InChIKey: MONUJIWTVBEINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.55012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16801006
• LogD (pH = 7.4): 1.1589819
• Log P: 1.289895
• 摩尔折射率: 95.9587 cm^3
• 极化性: 36.536057 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.17
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6