3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 419495
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1cnn(c1)CC(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C19H27N5O3/c1-14(11-24-13-20-12-21-24)22-19(25)15-4-5-17(18(10-15)26-3)27-16-6-8-23(2)9-7-16/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,22,25)
• InChIKey: JXNDCQNRYNSFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• Synonyms: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782996
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.111806
• LogD (pH = 7.4): -0.35203204
• Log P: 0.7186621
• Molar Refractivity: 114.9959 cm^3
• Polarizability: 39.271614 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -2.37
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7