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

• ChemBase ID: 691973
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O4/c23-18(24)7-6-15-14-22(19(25)20-16-4-2-1-3-5-16)9-8-17(15)21-10-12-26-13-11-21/h1-5,15,17H,6-14H2,(H,20,25)(H,23,24)/t15-,17+/m1/s1
• InChIKey: LERNDEHQLQYSOZ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(phenylcarbamoyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(phenylcarbamoyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(anilinocarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8940718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5049993
• LogD (pH = 7.4): -1.670439
• Log P: -1.5052228
• Molar Refractivity: 99.2005 cm^3
• Polarizability: 37.902306 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.38
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5