2-({2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 742561
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c(NCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H24N4O3/c1-14-6-4-10-18-20(14)25-21(24-18)15-7-5-11-26(13-15)22(29)16-8-2-3-9-17(16)23-12-19(27)28/h2-4,6,8-10,15,23H,5,7,11-13H2,1H3,(H,24,25)(H,27,28)
• InChIKey: JDHXETUHOJCQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9410741
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6109648
• LogD (pH = 7.4): 0.21758476
• Log P: 1.7601137
• Molar Refractivity: 111.2428 cm^3
• Polarizability: 42.64441 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: 2.56
• LOG S: -4.25
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5