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

• ChemBase ID: 336266
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: n1n(c(cc1CNC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nn(c(c1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-14-18(26-27(17)2)16-25-24(29)22-15-21(30-3)8-9-23(22)31-20-10-12-28(13-11-20)19-6-4-5-7-19/h8-9,14-15,19-20H,4-7,10-13,16H2,1-3H3,(H,25,29)
• InChIKey: AYXDJPPDBJPZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8259598
• LogD (pH = 7.4): 0.49455088
• Log P: 2.547094
• Molar Refractivity: 132.9673 cm^3
• Polarizability: 46.60829 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: 2.64
• LOG S: -5.62
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6