3-(2,4-difluorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 528945
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C18H26F2N2O2/c1-21(2)9-13-7-14(12-23)11-22(10-13)18(24)6-4-15-3-5-16(19)8-17(15)20/h3,5,8,13-14,23H,4,6-7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FKDRVUZIFQXBPW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {(3S*,5R*)-1-[3-(2,4-difluorophenyl)propanoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9039221
• LogD (pH = 7.4): -0.6157012
• Log P: 1.4801908
• 摩尔折射率: 90.4868 cm^3
• 极化性: 34.41912 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6