4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 378488
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-28-13-12-24-11-8-22-19(24)15-6-9-25(10-7-15)21(27)18-14-23-20(26)17-5-3-2-4-16(17)18/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: HKVSDTSFFLNGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-2H-isoquinolin-1-one
• Synonyms: 4-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1(2H)-isoquinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23430859
• LogD (pH = 7.4): 0.87719923
• Log P: 0.9067239
• Molar Refractivity: 106.1825 cm^3
• Polarizability: 40.02762 Å^3
• Polar Surface Area: 76.46 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: 0.39
• LOG S: -2.31
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5