3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide

• ChemBase ID: 401384
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(c(cc(C(=O)NCC2=CCCN(C2)C)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1=CCCN(C1)C
• InChI: InChI=1S/C17H24N2O4/c1-19-7-5-6-12(11-19)10-18-17(20)13-8-14(21-2)16(23-4)15(9-13)22-3/h6,8-9H,5,7,10-11H2,1-4H3,(H,18,20)
• InChIKey: DIUOHKFLKNKVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]benzamide
• Synonyms: 3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8680987
• LogD (pH = 7.4): -0.09947115
• Log P: 0.890237
• Molar Refractivity: 90.3108 cm^3
• Polarizability: 34.17504 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.02
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6