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

• ChemBase编号: 522144
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-22(2)18-9-10-23(13-15(18)4-3-11-24)19(25)8-6-14-5-7-16(20)12-17(14)21/h5,7,12,15,18,24H,3-4,6,8-11,13H2,1-2H3/t15-,18+/m1/s1
• InChIKey: BHUHWPYMKORNRN-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3R*,4S*)-1-[3-(2,4-difluorophenyl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.5135407
• LogD (pH = 7.4): -0.5514117
• Log P: 1.9399645
• 摩尔折射率: 95.0132 cm^3
• 极化性: 36.250214 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1