N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 414933
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCCCC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-30-23(20-10-6-3-7-11-20)24(29)26-22-12-15-25-28(22)21-13-16-27(17-14-21)18-19-8-4-2-5-9-19/h3,6-7,10-12,15,19,21,23H,2,4-5,8-9,13-14,16-18H2,1H3,(H,26,29)
• InChIKey: WDHFSKNBTMXLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(cyclohexylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• Synonyms: N-{1-[1-(cyclohexylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.708451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17623638
• LogD (pH = 7.4): 1.1250243
• Log P: 3.6315045
• Molar Refractivity: 131.0851 cm^3
• Polarizability: 46.227695 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.57
• LOG S: -5.35
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6