3-[(3R,4S)-1-[(3-methoxyphenyl)carbamoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 732435
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-27-17-4-2-3-16(13-17)21-20(26)23-8-7-18(22-9-11-28-12-10-22)15(14-23)5-6-19(24)25/h2-4,13,15,18H,5-12,14H2,1H3,(H,21,26)(H,24,25)/t15-,18+/m1/s1
• InChIKey: BJHHDYNYBHLVCF-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3-methoxyphenyl)carbamoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3-methoxyphenyl)carbamoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-1-{[(3-methoxyphenyl)amino]carbonyl}-4-morpholin-4-ylpiperidin-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8657327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6654576
• LogD (pH = 7.4): -1.8311933
• Log P: -1.6660627
• Molar Refractivity: 105.6637 cm^3
• Polarizability: 40.441254 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.05
• LOG S: -2.95
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6