N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 671944
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-19(21(27)23-22-16)14-20(26)24(2)18-11-7-13-25(15-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-15H2,1-2H3,(H2,22,23,27)
• InChIKey: CDOISHGLEKBLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8751435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5962957
• LogD (pH = 7.4): -0.027663225
• Log P: 0.32109007
• Molar Refractivity: 118.8987 cm^3
• Polarizability: 41.25556 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.42
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 7