(3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid

• ChemBase ID: 545803
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(/C=C/c2ccccc2)C(=O)O)CCC(N2CCOCC2)CC1
• Canonical SMILES: OC(=O)C(N1CCC(CC1)N1CCOCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-19(23)18(7-6-16-4-2-1-3-5-16)21-10-8-17(9-11-21)20-12-14-24-15-13-20/h1-7,17-18H,8-15H2,(H,22,23)/b7-6+
• InChIKey: QUOSMGDUJVOBFO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid
• IUPAC Traditional name: (3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid
• Synonyms: (3E)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-phenylbut-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7707846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3774564
• LogD (pH = 7.4): -0.72892886
• Log P: -0.7236201
• Molar Refractivity: 95.2748 cm^3
• Polarizability: 36.89771 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -5.72
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5