4-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 594494
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H23N3O4/c26-11-10-25-14-23-19-12-17(7-8-20(19)25)21(27)24-9-1-2-18(13-24)15-3-5-16(6-4-15)22(28)29/h3-8,12,14,18,26H,1-2,9-11,13H2,(H,28,29)
• InChIKey: CZJJYQFTLYOKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-(1-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.988098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7099718
• LogD (pH = 7.4): -0.9418318
• Log P: 1.2937611
• Molar Refractivity: 108.9941 cm^3
• Polarizability: 42.097134 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.33
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5