4-{1-[3-(piperidin-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 535940
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCN2CCCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCN1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-19(10-14-21-11-2-1-3-12-21)22-13-4-5-18(15-22)16-6-8-17(9-7-16)20(24)25/h6-9,18H,1-5,10-15H2,(H,24,25)
• InChIKey: GJSWGVYDXPHIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3399907
• LogD (pH = 7.4): -0.33141345
• Log P: -0.32905436
• Molar Refractivity: 98.4945 cm^3
• Polarizability: 37.867546 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5