N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 682424
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: N1(C(=O)C2N(C)CCCC2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H30N4O4/c1-16-20(13-27-24(30)17-6-7-22-23(11-17)33-15-32-22)19-8-10-29(14-18(19)12-26-16)25(31)21-5-3-4-9-28(21)2/h6-7,11-12,21H,3-5,8-10,13-15H2,1-2H3,(H,27,30)
• InChIKey: XJWMYRKAOZODDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({3-methyl-7-[(1-methyl-2-piperidinyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9066599
• LogD (pH = 7.4): 0.9267681
• Log P: 1.470967
• Molar Refractivity: 124.287 cm^3
• Polarizability: 47.62759 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -3.26
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4