N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 386269
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-16-19(2)27(25-18)15-7-13-24-23(29)21-11-12-22(28)26(17-21)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,16,21H,6-7,10-15,17H2,1-2H3,(H,24,29)
• InChIKey: FJRLFHDXHFFGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.662819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9591365
• LogD (pH = 7.4): 1.9621574
• Log P: 1.962196
• Molar Refractivity: 126.128 cm^3
• Polarizability: 44.0404 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.26
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9