1-{2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase ID: 648563
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: n1c(nccc1OC)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)OC)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H25N3O4/c1-3-4-5-14(24-17-18-9-6-15(19-17)23-2)12-20-10-7-13(8-11-20)16(21)22/h3,6,9,13-14H,1,4-5,7-8,10-12H2,2H3,(H,21,22)
• InChIKey: CXVVHBPNYKURPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[(4-methoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5094929
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.109713994
• LogD (pH = 7.4): -0.11611762
• Log P: -0.1074892
• Molar Refractivity: 90.4981 cm^3
• Polarizability: 34.94391 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.09
• LOG S: -6.36
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 9