2-[4-(piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 402733
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H24N2O3/c25-21(16-8-10-19(11-9-16)23-12-4-1-5-13-23)24-15-18-7-3-2-6-17(18)14-20(24)22(26)27/h2-3,6-11,20H,1,4-5,12-15H2,(H,26,27)
• InChIKey: CTLLSQNVLRQWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[4-(piperidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(4-piperidin-1-ylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4423904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7678797
• LogD (pH = 7.4): 0.3384989
• Log P: 2.8193483
• Molar Refractivity: 105.2525 cm^3
• Polarizability: 39.514324 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.29
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3