N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 737662
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2n[nH]c(c2)COC)C)CC1)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H27N5O3/c1-19(2)16(23)21-7-5-12(6-8-21)15(22)20(3)10-13-9-14(11-24-4)18-17-13/h9,12H,5-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: QMMXMXPALNWVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~1~,N~1~,N~4~-trimethylpiperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.849741
• LogD (pH = 7.4): -0.8497209
• Log P: -0.8497026
• Molar Refractivity: 91.9493 cm^3
• Polarizability: 34.645546 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.4
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 5