2-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 590678
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O/c1-25-22-11-5-4-9-20(22)15-23-13-6-10-21(17-23)24-14-12-18-7-2-3-8-19(18)16-24/h2-5,7-9,11,21H,6,10,12-17H2,1H3
• InChIKey: GFBKTVGGVAEYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2-methoxybenzyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88175833
• LogD (pH = 7.4): 2.6234322
• Log P: 4.005542
• Molar Refractivity: 104.2164 cm^3
• Polarizability: 40.580456 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -2.52
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3