3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 454353
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(Oc2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-13(2)20-21-15(12)4-5-16(23)22-10-6-14(7-11-22)24-17-18-8-3-9-19-17/h3,8-9,14H,4-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: RYTWFJUZHLXPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• Synonyms: 2-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.85
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.99429256
• LogD (pH = 7.4): 0.99453866
• Log P: 0.9945418
• Molar Refractivity: 91.6312 cm^3
• Polarizability: 34.390682 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.737235
• H Acceptors: 5