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

• ChemBase ID: 839695
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1n(c(cc1CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-15(2)26-10-8-19(9-11-26)29-21-13-17(6-7-20(21)28-5)22(27)23-14-18-12-16(3)25(4)24-18/h6-7,12-13,15,19H,8-11,14H2,1-5H3,(H,23,27)
• InChIKey: GJPFZJGHXVFJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2101427
• LogD (pH = 7.4): 0.40537503
• Log P: 1.9657751
• Molar Refractivity: 125.7215 cm^3
• Polarizability: 43.65423 Å^3
• Polar Surface Area: 68.62 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: 1.82
• LOG S: -4.75
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5