N-(furan-2-ylmethyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 366800
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(C(=O)NCc2occc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)NCc1ccco1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15(2)23(3)22-14)6-7-19(25)24-10-8-16(9-11-24)20(26)21-13-17-5-4-12-27-17/h4-5,12,16H,6-11,13H2,1-3H3,(H,21,26)
• InChIKey: BQLGXWZGSDMXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.3311 cm^3
• Polarizability: 39.011456 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.493777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7268073
• LogD (pH = 7.4): 0.72929555
• Log P: 0.7293277

供应商提供(Chembridge)

• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.77