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

• ChemBase ID: 548617
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCCn2cncc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCCn1cncc1
• InChI: InChI=1S/C19H23N3O3/c23-18(7-3-9-21-11-8-20-14-21)22-10-2-6-17(13-22)15-4-1-5-16(12-15)19(24)25/h1,4-5,8,11-12,14,17H,2-3,6-7,9-10,13H2,(H,24,25)
• InChIKey: UMHWFXNIXXPVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[4-(imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0401917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90264684
• LogD (pH = 7.4): 0.21233669
• Log P: 0.9357678
• Molar Refractivity: 95.0289 cm^3
• Polarizability: 36.124474 Å^3
• Polar Surface Area: 75.43 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: 2.06
• LOG S: -3.45
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6