1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one

• ChemBase ID: 386929
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1([nH]nc(c1)CNCCC(=O)N1CC(CCC1)C)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-6-5-11-23(14-15)19(24)9-10-20-13-17-12-18(22-21-17)16-7-3-2-4-8-16/h2-4,7-8,12,15,20H,5-6,9-11,13-14H2,1H3,(H,21,22)
• InChIKey: VWYPNXRTIMIZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one
• IUPAC Traditional name: 1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one
• Synonyms: 3-(3-methylpiperidin-1-yl)-3-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.522128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22475281
• LogD (pH = 7.4): 1.4901977
• Log P: 2.0552216
• Molar Refractivity: 96.4981 cm^3
• Polarizability: 38.523712 Å^3
• Polar Surface Area: 61.02 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: 2.89
• LOG S: -4.05
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6