[(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 318065
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H27FN2O2/c1-14-9-17(20)5-6-18(14)19(24)22-11-15(16(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,15-16,23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VZVCGTLHGXAROF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4981668
• LogD (pH = 7.4): -0.07899192
• Log P: 1.8319736
• Molar Refractivity: 94.2002 cm^3
• Polarizability: 35.53741 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.78
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4