3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 437357
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H27FN2O3/c1-13-10-16(20)6-4-14(13)11-18(23)22-9-8-17(21(2)3)15(12-22)5-7-19(24)25/h4,6,10,15,17H,5,7-9,11-12H2,1-3H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: JWIBJCUQQIDFII-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2157674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76607186
• LogD (pH = 7.4): -0.74916106
• Log P: -0.74887794
• Molar Refractivity: 94.9737 cm^3
• Polarizability: 36.39448 Å^3
• Polar Surface Area: 60.85 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: 2.08
• LOG S: -3.53
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6