2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 627834
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN2O2/c1-27-22-12-17-9-11-26(15-19(17)13-23(22)28-2)20-7-5-10-25(16-20)14-18-6-3-4-8-21(18)24/h3-4,6,8,12-13,20H,5,7,9-11,14-16H2,1-2H3
• InChIKey: LFUXKDCBWQSYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2-fluorobenzyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1505777
• LogD (pH = 7.4): 2.9436698
• Log P: 3.9905727
• Molar Refractivity: 110.896 cm^3
• Polarizability: 42.69171 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -2.55
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3