4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 832717
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCCn3nccc3)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C24H34N4O3/c1-30-23-18-19(24(29)25-12-4-14-28-15-5-13-26-28)8-9-22(23)31-21-10-16-27(17-11-21)20-6-2-3-7-20/h5,8-9,13,15,18,20-21H,2-4,6-7,10-12,14,16-17H2,1H3,(H,25,29)
• InChIKey: FVXIORKLAGPAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9597888
• LogD (pH = 7.4): 0.38696346
• Log P: 2.4032683
• Molar Refractivity: 132.6816 cm^3
• Polarizability: 46.76876 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -5.45
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8