4-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 557895
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H26N2O3/c26-22(20-7-1-2-8-21(20)24-13-3-4-14-24)25-15-5-6-19(16-25)17-9-11-18(12-10-17)23(27)28/h1-2,7-12,19H,3-6,13-16H2,(H,27,28)
• InChIKey: ORJGJAITSXUHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.8642 cm^3
• Polarizability: 41.331253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0800614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.346366
• LogD (pH = 7.4): 0.6726078
• Log P: 3.6262074

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.25