3-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 474619
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H28N2O4/c26-22(17-8-11-24(12-9-17)16-21-7-3-13-29-21)25-10-2-6-20(15-25)18-4-1-5-19(14-18)23(27)28/h1,3-5,7,13-14,17,20H,2,6,8-12,15-16H2,(H,27,28)
• InChIKey: IPZOEMULRIHKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03414882
• LogD (pH = 7.4): -0.07062815
• Log P: -0.027193762
• Molar Refractivity: 110.9539 cm^3
• Polarizability: 42.490143 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.78
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5