3-[(3R,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 543167
• Molecular Formular: C21H32FN3O3
• Molecular Mass: 393.4954832
• Monoisotopic Mass: 393.24277012
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C21H32FN3O3/c1-23-9-11-24(12-10-23)19-7-8-25(15-17(19)4-3-13-26)21(27)16-5-6-20(28-2)18(22)14-16/h5-6,14,17,19,26H,3-4,7-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: GJVRRFVTBDXSBE-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0780692
• LogD (pH = 7.4): -0.43347436
• Log P: 1.0619769
• Molar Refractivity: 108.6577 cm^3
• Polarizability: 41.512356 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -2.39
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6