6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 708782
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H32N2O4/c1-26-16-21-7-6-20(29-21)15-24-9-4-5-19(14-24)25-10-8-17-11-22(27-2)23(28-3)12-18(17)13-25/h6-7,11-12,19H,4-5,8-10,13-16H2,1-3H3
• InChIKey: VNSUITFGNNSJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5116034
• LogD (pH = 7.4): 1.5813043
• Log P: 2.7038953
• Molar Refractivity: 114.5151 cm^3
• Polarizability: 44.277832 Å^3
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -1.9
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 4