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

• ChemBase ID: 500938
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCC/C=C/C(N1CCC(CC1)OCc1ccccn1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-2-3-4-8-17(18(21)22)20-12-9-16(10-13-20)23-14-15-7-5-6-11-19-15/h4-8,11,16-17H,2-3,9-10,12-14H2,1H3,(H,21,22)/b8-4+
• InChIKey: SDVWRVOHGPRIMO-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2580205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30261847
• LogD (pH = 7.4): -0.2982473
• Log P: -0.29493126
• Molar Refractivity: 90.2652 cm^3
• Polarizability: 35.12464 Å^3
• Polar Surface Area: 62.66 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: 3.09
• LOG S: -4.93
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8