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

• ChemBase ID: 751397
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(2)17-9-10-21(13-15(17)7-8-19(23)24)18(22)12-14-5-4-6-16(11-14)25-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: GOCRSTPDMUWFSF-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2100916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5796427
• LogD (pH = 7.4): -1.5629584
• Log P: -1.5626707
• Molar Refractivity: 96.1793 cm^3
• Polarizability: 37.470158 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.0
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7