N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 407875
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C1CCCO1)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C24H32N4O3/c1-26(23(29)18-28-13-6-12-25-28)21(17-19-7-3-2-4-8-19)20-10-14-27(15-11-20)24(30)22-9-5-16-31-22/h2-4,6-8,12-13,20-22H,5,9-11,14-18H2,1H3
• InChIKey: HFKXYZOLNMUSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(pyrazol-1-yl)acetamide
• Synonyms: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7502211
• LogD (pH = 7.4): 1.7503321
• Log P: 1.7503335
• Molar Refractivity: 129.9794 cm^3
• Polarizability: 46.011013 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -2.24
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7