2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 375062
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-7-6-17-14-23(10-8-16(17)12-19)21(24)18-4-2-9-22(13-18)15-20-5-3-11-26-20/h3,5-7,11-12,18H,2,4,8-10,13-15H2,1H3
• InChIKey: OBROYFLVFJRZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-6-methoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48908183
• LogD (pH = 7.4): 1.2462122
• Log P: 2.4510071
• Molar Refractivity: 101.2205 cm^3
• Polarizability: 38.9877 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -4.19
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4