(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 713406
• Molecular Formular: C18H27FN2O
• Molecular Mass: 306.4181832
• Monoisotopic Mass: 306.21074171
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H27FN2O/c1-13-10-15(19)4-5-17(13)20-8-6-16(7-9-20)21-11-14(2)18(3,22)12-21/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,18+/m1/s1
• InChIKey: ATYVHAROSMGTAD-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68651885
• LogD (pH = 7.4): 0.17261581
• Log P: 2.7822192
• Molar Refractivity: 89.1088 cm^3
• Polarizability: 33.828457 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -2.92
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2