N-{1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 332337
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-34-25-10-6-5-9-23(25)11-12-26(32)29-24-18-28-31(19-24)20-27(33)30-15-13-22(14-16-30)17-21-7-3-2-4-8-21/h2-10,18-19,22H,11-17,20H2,1H3,(H,29,32)
• InChIKey: QQOMBXMBCOASCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{1-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5941868
• LogD (pH = 7.4): 3.5941885
• Log P: 3.5942042
• Molar Refractivity: 144.6973 cm^3
• Polarizability: 50.699432 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -6.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8