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

• ChemBase ID: 371671
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(c2c(CNC(=O)C3CN(CCC3)CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-2-26-13-6-10-21(16-26)23(28)25-15-19-9-5-12-24-22(19)27-14-11-18-7-3-4-8-20(18)17-27/h3-5,7-9,12,21H,2,6,10-11,13-17H2,1H3,(H,25,28)
• InChIKey: LCGFLSJHWJHFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-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-ethylpiperidine-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1-ethylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8217965
• LogD (pH = 7.4): 1.1126717
• Log P: 3.1663926
• Molar Refractivity: 114.8035 cm^3
• Polarizability: 43.463413 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.1
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5