[(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 357810
• Molecular Formular: C20H31F2N3O
• Molecular Mass: 367.4764464
• Monoisotopic Mass: 367.24351907
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H31F2N3O/c1-3-23(2)11-15-12-25(13-16(15)14-26)17-6-8-24(9-7-17)18-4-5-19(21)20(22)10-18/h4-5,10,15-17,26H,3,6-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CGQHVGMOMRHPCI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0084043
• LogD (pH = 7.4): -1.6012051
• Log P: 1.8045535
• Molar Refractivity: 102.9899 cm^3
• Polarizability: 38.789406 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: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -2.89
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6