N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 697847
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H28N4O3/c1-27-19(16-6-3-2-4-7-16)20(26)22-18-8-11-21-24(18)17-9-13-23(14-10-17)12-5-15-25/h2-4,6-8,11,17,19,25H,5,9-10,12-15H2,1H3,(H,22,26)
• InChIKey: BSEHTIAFAIBKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2424119
• LogD (pH = 7.4): -0.5926285
• Log P: 0.88707894
• Molar Refractivity: 116.4978 cm^3
• Polarizability: 40.216312 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8