1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 669524
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(CN2C(=O)CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-20-16(13)5-6-18(24)21-10-7-15(8-11-21)12-22-9-3-4-17(22)23/h15H,3-12H2,1-2H3,(H,19,20)
• InChIKey: KYKBGZDLKZUBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52812
• LogD (pH = 7.4): 0.52835613
• Log P: 0.5283591
• Molar Refractivity: 94.4723 cm^3
• Polarizability: 35.578285 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.58
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5