4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 504248
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-3-11-25-15-17(16(2)23-25)14-21-18-9-12-24(13-10-18)20(26)22-19-7-5-4-6-8-19/h3-8,15,18,21H,1,9-14H2,2H3,(H,22,26)
• InChIKey: ASSNFOISJKNCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1410334
• LogD (pH = 7.4): 0.14584793
• Log P: 1.9834741
• Molar Refractivity: 116.8177 cm^3
• Polarizability: 39.792633 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.75
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6