1-propyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidin-4-amine

• ChemBase ID: 843814
• Molecular Formular: C23H32N4
• Molecular Mass: 364.52698
• Monoisotopic Mass: 364.26269704
• SMILES: N1(c2c(CNC3CCN(CC3)CCC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H32N4/c1-2-13-26-14-10-22(11-15-26)25-17-20-8-5-12-24-23(20)27-16-9-19-6-3-4-7-21(19)18-27/h3-8,12,22,25H,2,9-11,13-18H2,1H3
• InChIKey: YRGHRPAKTMQVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1-propylpiperidin-4-amine
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1-propyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4332327
• LogD (pH = 7.4): 0.98817897
• Log P: 3.6869216
• Molar Refractivity: 114.5371 cm^3
• Polarizability: 43.82129 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -3.87
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4