4-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 702821
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-12-17(16-6-7-19-8-15(16)9-20-12)10-21-18(23)14-4-2-13(11-22)3-5-14/h2-5,9,19,22H,6-8,10-11H2,1H3,(H,21,23)
• InChIKey: UNUGIVJKSJZZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 4-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.561053
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5122225
• LogD (pH = 7.4): -0.97998005
• Log P: 0.5166206
• Molar Refractivity: 90.4538 cm^3
• Polarizability: 34.15074 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -1.41
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4