6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 340283
• Molecular Formular: C22H27ClN4O4
• Molecular Mass: 446.92718
• Monoisotopic Mass: 446.17208304
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C22H27ClN4O4/c1-30-18-10-15-7-9-25(12-16(15)11-19(18)31-2)17-4-3-8-26(13-17)22(29)14-27-21(28)6-5-20(23)24-27/h5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3
• InChIKey: OTDVICWHOMMXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• Synonyms: 6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.598714
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6459029
• LogD (pH = 7.4): 1.01875
• Log P: 1.4142702
• Molar Refractivity: 119.4206 cm^3
• Polarizability: 45.214745 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -3.0
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3