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

• ChemBase ID: 365304
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1n(cc(c1)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-26-15-17(14-24-26)13-23-22(27)18-6-7-20(28-4)21(12-18)29-19-8-10-25(11-9-19)16(2)3/h6-7,12,14-16,19H,5,8-11,13H2,1-4H3,(H,23,27)
• InChIKey: PBAYHIJDQJDJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.08
• LOG S: -4.66
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 125.8426 cm^3
• Polarizability: 43.73135 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.573573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1343545
• LogD (pH = 7.4): 0.48109058
• Log P: 2.04155