methyl 2-[(1-methylpiperidin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 557091
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)CC1N(C)CCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1CCCCN1C
• InChI: InChI=1S/C18H22N2O3/c1-19-9-4-3-5-15(19)12-20-10-8-13-6-7-14(18(22)23-2)11-16(13)17(20)21/h6-8,10-11,15H,3-5,9,12H2,1-2H3
• InChIKey: BZFBKSKSMKXZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-methylpiperidin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 2-[(1-methylpiperidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• Synonyms: methyl 2-[(1-methylpiperidin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08689807
• LogD (pH = 7.4): 1.6854787
• Log P: 2.4801605
• Molar Refractivity: 90.1891 cm^3
• Polarizability: 34.053616 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.88
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4