3-[1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 434374
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N2O3/c25-21(20-8-2-6-17-13-23-10-9-19(17)20)24-11-3-7-18(14-24)15-4-1-5-16(12-15)22(26)27/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,26,27)
• InChIKey: MRKIVCLPDYLOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(isoquinolin-5-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7676175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5933087
• LogD (pH = 7.4): -0.06787003
• Log P: 2.4948409
• Molar Refractivity: 103.1879 cm^3
• Polarizability: 40.168404 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.89
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3