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

• ChemBase ID: 652499
• Molecular Formular: C18H29FN4O
• Molecular Mass: 336.4474632
• Monoisotopic Mass: 336.23253979
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncccc1F
• InChI: InChI=1S/C18H29FN4O/c1-21-9-11-22(12-10-21)17-6-8-23(14-15(17)4-3-13-24)18-16(19)5-2-7-20-18/h2,5,7,15,17,24H,3-4,6,8-14H2,1H3/t15-,17+/m1/s1
• InChIKey: NOBDMFAPBSYMDK-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-fluoropyridin-2-yl)-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): -1.7185739
• LogD (pH = 7.4): -0.04636055
• Log P: 1.4064847
• Molar Refractivity: 95.9079 cm^3
• Polarizability: 36.385742 Å^3
• Polar Surface Area: 42.84 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: 0.41
• LOG S: -1.0
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5