3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 475956
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3c[nH]nc3)ccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H30N4O2/c27-22(23-11-8-17-15-24-25-16-17)18-4-3-7-21(14-18)28-20-9-12-26(13-10-20)19-5-1-2-6-19/h3-4,7,14-16,19-20H,1-2,5-6,8-13H2,(H,23,27)(H,24,25)
• InChIKey: CHTLXOJUDFHZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7942584
• LogD (pH = 7.4): 0.49794853
• Log P: 2.5887172
• Molar Refractivity: 111.4156 cm^3
• Polarizability: 42.40383 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -4.84
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7