3-phenyl-2-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propanoic acid

• ChemBase ID: 776157
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(n1ccnc1C1CCN(CC1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-15(2)22-11-8-17(9-12-22)19-21-10-13-23(19)18(20(24)25)14-16-6-4-3-5-7-16/h3-7,10,13,15,17-18H,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: HGNMJLNDISRRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propanoic acid
• IUPAC Traditional name: 2-[2-(1-isopropylpiperidin-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
• Synonyms: 2-[2-(1-isopropylpiperidin-4-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6311905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31001544
• LogD (pH = 7.4): 0.44529042
• Log P: 0.464251
• Molar Refractivity: 98.4414 cm^3
• Polarizability: 38.220478 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -6.48
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6