1-methyl-6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 457860
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(c2c(CNC(=O)C3CN(C(=O)CC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-25-14-19(8-9-20(25)27)22(28)24-13-17-7-4-11-23-21(17)26-12-10-16-5-2-3-6-18(16)15-26/h2-7,11,19H,8-10,12-15H2,1H3,(H,24,28)
• InChIKey: IEAFPJAFXKPODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1-methyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.195475
• LogD (pH = 7.4): 1.8359439
• Log P: 1.8576846
• Molar Refractivity: 109.6804 cm^3
• Polarizability: 41.294987 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -4.19
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4