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

• ChemBase ID: 818855
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(/C=C/c2ccccc2)C(=O)O)CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-22-13-14-23-16-9-11-19(12-10-16)17(18(20)21)8-7-15-5-3-2-4-6-15/h2-8,16-17H,9-14H2,1H3,(H,20,21)/b8-7+
• InChIKey: MOIYNOZCJPARMS-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6119246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6000224
• LogD (pH = 7.4): -0.6051576
• Log P: -0.6000778
• Molar Refractivity: 90.2682 cm^3
• Polarizability: 34.95243 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -5.55
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8