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

• ChemBase ID: 769659
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1c(CN2CCC(CC2)(C(=O)O)n2cncc2)oc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c1-14-15-4-2-3-5-16(15)25-17(14)12-21-9-6-19(7-10-21,18(23)24)22-11-8-20-13-22/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: WIOONOMOCUNGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.747606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0400548
• LogD (pH = 7.4): -0.5502413
• Log P: -0.54071254
• Molar Refractivity: 93.8574 cm^3
• Polarizability: 37.069397 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -5.83
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4