(3R,4R)-1-(2,4-difluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 334742
• 分子式: C18H23F2NO3
• 平均质量: 339.3769264
• 单一同位素质量: 339.16460004
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H23F2NO3/c1-12-11-21(17(22)15-3-2-14(19)10-16(15)20)7-6-18(12,23)13-4-8-24-9-5-13/h2-3,10,12-13,23H,4-9,11H2,1H3/t12-,18+/m1/s1
• InChIKey: RIQZNEWKIKNBGF-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,4-difluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,4-difluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2,4-difluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6995808
• LogD (pH = 7.4): 1.6995808
• Log P: 1.6995808
• 摩尔折射率: 86.6864 cm^3
• 极化性: 32.71277 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2