4-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide

• ChemBase ID: 631606
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H32N4O4/c1-6-27-16(3)20(15(2)25-27)14-24-23(29)18-7-8-21(22(13-18)30-5)31-19-9-11-26(12-10-19)17(4)28/h7-8,13,19H,6,9-12,14H2,1-5H3,(H,24,29)
• InChIKey: OLZMNZHULGLCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide
• IUPAC Traditional name: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxybenzamide
• Synonyms: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82404757
• LogD (pH = 7.4): 0.82596815
• Log P: 0.8259927
• Molar Refractivity: 130.6876 cm^3
• Polarizability: 45.1225 Å^3
• Polar Surface Area: 85.69 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: 0.45
• LOG S: -5.09
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5