3-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 320053
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C2CCN(C(=O)CCC)CC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-2-4-20(24)22-11-8-19(9-12-22)23-10-7-17(15-23)13-16-5-3-6-18(14-16)21(25)26/h3,5-6,14,17,19H,2,4,7-13,15H2,1H3,(H,25,26)
• InChIKey: OZCBUUCJHIGIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(1-butyrylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8773224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14334705
• LogD (pH = 7.4): -0.13599105
• Log P: -0.13553518
• Molar Refractivity: 102.9031 cm^3
• Polarizability: 39.633327 Å^3
• Polar Surface Area: 60.85 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: 3.53
• LOG S: -4.83
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6