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

• ChemBase ID: 452066
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(c2c(CNC(=O)C3(CCNCC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-22(9-12-23-13-10-22)21(27)25-15-18-7-4-11-24-20(18)26-14-8-17-5-2-3-6-19(17)16-26/h2-7,11,23H,8-10,12-16H2,1H3,(H,25,27)
• InChIKey: QKAPTYQOWGYRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0604829
• LogD (pH = 7.4): 0.18457733
• Log P: 2.8266437
• Molar Refractivity: 109.4152 cm^3
• Polarizability: 41.619354 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4