N-(1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 829124
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(OC)cccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)16-22(28)25-21-10-13-24-27(21)19-11-14-26(15-12-19)23(29)9-8-18-6-4-5-7-20(18)30-3/h4-7,10,13,17,19H,8-9,11-12,14-16H2,1-3H3,(H,25,28)
• InChIKey: GZQUJRBNURPKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5350938
• LogD (pH = 7.4): 2.5351672
• Log P: 2.5351686
• Molar Refractivity: 128.3626 cm^3
• Polarizability: 44.870457 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -6.03
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6