4-(2-methyl-1H-imidazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid

• ChemBase ID: 500918
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)(C(=O)O)n1ccnc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(17-5-4-15(2)25-17)6-10-21-11-7-19(8-12-21,18(23)24)22-13-9-20-16(22)3/h4-5,9,13-14H,6-8,10-12H2,1-3H3,(H,23,24)
• InChIKey: KIXGFPKBBZZYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.7840738
• LogD (pH = 7.4): -0.9017791
• Log P: -0.82669395
• Molar Refractivity: 96.0605 cm^3
• Polarizability: 36.792294 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8947344
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.65
• LOG S: -6.05
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5