3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide

• ChemBase ID: 603211
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1(nccc1CCC(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C22H32N4O/c1-17-11-14-26(15-12-17)21(20-7-5-4-6-18(20)2)16-23-22(27)9-8-19-10-13-24-25(19)3/h4-7,10,13,17,21H,8-9,11-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: JTXAIZMUJUNYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014306568
• LogD (pH = 7.4): 1.633769
• Log P: 3.1179414
• Molar Refractivity: 121.6541 cm^3
• Polarizability: 42.522648 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7