3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 596521
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H34N2O4/c1-17-13-18(2)15-19(14-17)3-5-22(26)25-8-7-21(24-9-11-29-12-10-24)20(16-25)4-6-23(27)28/h13-15,20-21H,3-12,16H2,1-2H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: LVLDFOCOTDSLBI-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1223454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08252999
• LogD (pH = 7.4): -0.23641682
• Log P: -0.078214265
• Molar Refractivity: 113.474 cm^3
• Polarizability: 43.965744 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: 2.6
• LOG S: -4.36
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7