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

• ChemBase ID: 778427
• Molecular Formular: C20H31F2N3O
• Molecular Mass: 367.4764464
• Monoisotopic Mass: 367.24351907
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H31F2N3O/c1-23-8-10-25(11-9-23)20-6-7-24(15-17(20)3-2-12-26)14-16-4-5-18(21)19(22)13-16/h4-5,13,17,20,26H,2-3,6-12,14-15H2,1H3/t17-,20+/m1/s1
• InChIKey: JPINXMBQUHQRQY-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3,4-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3,4-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3,4-difluorobenzyl)-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): -2.8888028
• LogD (pH = 7.4): 0.07613307
• Log P: 2.0057545
• Molar Refractivity: 102.0818 cm^3
• Polarizability: 39.163185 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: 0.98
• LOG S: -1.71
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6