2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase ID: 429239
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1c(C)nn(c1C)CC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N4O4/c1-6-27-16(3)21(15(2)25-27)14-24-23(29)20-13-19(30-5)7-8-22(20)31-18-9-11-26(12-10-18)17(4)28/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,24,29)
• InChIKey: YHLJSAPMOUQVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8240477
• LogD (pH = 7.4): 0.82596797
• Log P: 0.8259927
• Molar Refractivity: 130.6876 cm^3
• Polarizability: 45.122787 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: 0.73
• LOG S: -4.95
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5