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

• ChemBase ID: 595398
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(C(=O)NCc2c(n(nc2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cnn(c1C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-18(16-26-27(17)2)15-25-24(29)22-14-21(30-3)8-9-23(22)31-20-10-12-28(13-11-20)19-6-4-5-7-19/h8-9,14,16,19-20H,4-7,10-13,15H2,1-3H3,(H,25,29)
• InChIKey: ACLDCTSBMQEAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6104355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90756154
• LogD (pH = 7.4): 0.41303226
• Log P: 2.4656222
• Molar Refractivity: 133.4895 cm^3
• Polarizability: 46.607544 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: 2.59
• LOG S: -5.55
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6