4-methyl-3-({2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid

• ChemBase ID: 621784
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C2CN(CC(=O)NCc3cc(C(=O)O)ccc3C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-15(20(26)27)10-17(14)11-22-18(25)13-24-8-3-4-16(12-24)19-21-7-9-23(19)2/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: DETYUHGHCRCZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-({2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-({2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid
• Synonyms: 4-methyl-3-[({[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetyl}amino)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.126507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1009899
• LogD (pH = 7.4): -0.43774015
• Log P: -0.36208025
• Molar Refractivity: 103.636 cm^3
• Polarizability: 39.2581 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.38
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6