(3E)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]hept-3-enoic acid

• ChemBase ID: 792666
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCC/C=C/C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-2-3-4-7-15(16(20)21)19-11-8-17(22,9-12-19)14-6-5-10-18-13-14/h4-7,10,13,15,22H,2-3,8-9,11-12H2,1H3,(H,20,21)/b7-4+
• InChIKey: UNWGUJXBVNGKDO-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4212973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1156667
• LogD (pH = 7.4): -1.1048453
• Log P: -1.0968015
• Molar Refractivity: 85.9258 cm^3
• Polarizability: 33.21045 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -4.63
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6