3-[(3R,4S)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 521001
• Molecular Formular: C21H34FN3O
• Molecular Mass: 363.5125632
• Monoisotopic Mass: 363.26859094
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(F)ccc3)C)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C21H34FN3O/c1-17-18(5-3-7-20(17)22)15-24-9-8-21(19(16-24)6-4-14-26)25-12-10-23(2)11-13-25/h3,5,7,19,21,26H,4,6,8-16H2,1-2H3/t19-,21+/m1/s1
• InChIKey: GTNABNSOPIPFAV-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-fluoro-2-methylbenzyl)-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): -3.1789048
• LogD (pH = 7.4): -0.10226477
• Log P: 2.376474
• Molar Refractivity: 106.9066 cm^3
• Polarizability: 41.264366 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.11
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6