5-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 335309
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c(C(=O)NCc2ccc(N3CC(CCC3)C)cc2)[nH]cn1)C(=O)O
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-12-3-2-8-22(10-12)14-6-4-13(5-7-14)9-19-17(23)15-16(18(24)25)21-11-20-15/h4-7,11-12H,2-3,8-10H2,1H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: YAONHQRXUTUKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[4-(3-methylpiperidin-1-yl)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3346517
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.015843285
• LogD (pH = 7.4): -1.1665549
• Log P: 0.12375782
• Molar Refractivity: 95.4044 cm^3
• Polarizability: 35.249077 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.83
• LOG S: -4.11
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5