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

• ChemBase ID: 462666
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H30N2O5/c1-21(2)17-9-10-22(13-15(17)6-8-20(24)25)19(23)11-14-5-7-16(26-3)12-18(14)27-4/h5,7,12,15,17H,6,8-11,13H2,1-4H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: UFVKUYZBXUBMSU-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7338895
• LogD (pH = 7.4): -1.7206713
• Log P: -1.7203132
• Molar Refractivity: 102.6425 cm^3
• Polarizability: 40.003597 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -3.05
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8