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

• ChemBase ID: 831907
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O3/c1-4-30-23-9-5-7-19(13-23)16-26-11-6-8-22(18-26)27-12-10-20-14-24(28-2)25(29-3)15-21(20)17-27/h5,7,9,13-15,22H,4,6,8,10-12,16-18H2,1-3H3
• InChIKey: DMSXVDHCTWRCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.90820974
• LogD (pH = 7.4): 2.6113427
• Log P: 4.0470076
• Molar Refractivity: 121.8914 cm^3
• Polarizability: 47.41402 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.53
• LOG S: -2.8
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5