3-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 746959
• Molecular Formular: C20H29F2N3O2
• Molecular Mass: 381.4599664
• Monoisotopic Mass: 381.22278362
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C20H29F2N3O2/c1-23-8-10-24(11-9-23)19-6-7-25(14-15(19)3-2-12-26)20(27)17-13-16(21)4-5-18(17)22/h4-5,13,15,19,26H,2-3,6-12,14H2,1H3/t15-,19+/m1/s1
• InChIKey: OOZHVUIRVCZERM-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(2,5-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7467508
• LogD (pH = 7.4): -0.082110874
• Log P: 1.3623501
• Molar Refractivity: 102.4109 cm^3
• Polarizability: 38.689445 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.4
• LOG S: -2.95
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5