4-methoxy-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 528046
• Molecular Formular: C20H29N5O4
• Molecular Mass: 403.47536
• Monoisotopic Mass: 403.22195443
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C20H29N5O4/c1-13(2)25-9-7-15(8-10-25)29-17-11-14(5-6-16(17)28-4)19(26)24(3)12-18-21-20(27)23-22-18/h5-6,11,13,15H,7-10,12H2,1-4H3,(H2,21,22,23,27)
• InChIKey: UUMNTRJSSFZBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.300713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2550247
• LogD (pH = 7.4): -0.6570266
• Log P: 0.075703
• Molar Refractivity: 109.0812 cm^3
• Polarizability: 41.645138 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.62
• LOG S: -2.88
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 5