1-(2,3-difluoro-4-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 695663
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H20F2N2O3/c1-12-3-6-15(22-11-12)19(25)7-9-23(10-8-19)18(24)13-4-5-14(26-2)17(21)16(13)20/h3-6,11,25H,7-10H2,1-2H3
• InChIKey: BJUIAVQSTMLTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9282815
• LogD (pH = 7.4): 2.0451381
• Log P: 2.0468717
• 摩尔折射率: 92.5646 cm^3
• 极化性: 34.67057 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3