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

• ChemBase ID: 849087
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(c2c(CNC(=O)C3N(C)CCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-25-13-5-4-10-20(25)22(27)24-15-18-9-6-12-23-21(18)26-14-11-17-7-2-3-8-19(17)16-26/h2-3,6-9,12,20H,4-5,10-11,13-16H2,1H3,(H,24,27)
• InChIKey: NHMYPCXDRSSKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52846557
• LogD (pH = 7.4): 2.671424
• Log P: 3.1208723
• Molar Refractivity: 109.7989 cm^3
• Polarizability: 41.619354 Å^3
• Polar Surface Area: 48.47 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: 3.7
• LOG S: -3.42
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4