N-(3-methoxyphenyl)-3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 679172
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)cn(nc1)C(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(2)26-15-18(14-23-26)22(28)25-11-9-17(10-12-25)7-8-21(27)24-19-5-4-6-20(13-19)29-3/h4-6,13-17H,7-12H2,1-3H3,(H,24,27)
• InChIKey: IBWQUVMPBVXOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 3-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4553807
• LogD (pH = 7.4): 2.4553924
• Log P: 2.4553926
• Molar Refractivity: 125.2991 cm^3
• Polarizability: 42.74302 Å^3
• Polar Surface Area: 76.46 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: 2.33
• LOG S: -5.71
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5