N-(4-methoxy-2-methylphenyl)-3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 658685
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C24H34N4O3/c1-16(2)12-19-14-22(27-26-19)24(30)28-11-5-6-18(15-28)7-10-23(29)25-21-9-8-20(31-4)13-17(21)3/h8-9,13-14,16,18H,5-7,10-12,15H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: WBAOPIDDUGZNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.752989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6330643
• LogD (pH = 7.4): 3.631327
• Log P: 3.6332037
• Molar Refractivity: 124.1254 cm^3
• Polarizability: 46.346004 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -6.14
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6