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

• ChemBase ID: 522144
• Molecular Formular: C19H28F2N2O2
• Molecular Mass: 354.4346264
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-[(3R*,4S*)-1-[3-(2,4-difluorophenyl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.98
• LOG S: -3.48
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.5135407
• LogD (pH = 7.4): -0.5514117
• Log P: 1.9399645
• Molar Refractivity: 95.0132 cm^3
• Polarizability: 36.250214 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1