ethyl 4-(3-methyl-1-propyl-1H-pyrazole-4-amido)piperidine-1-carboxylate

• ChemBase ID: 405309
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cn(nc1C)CCC
• InChI: InChI=1S/C16H26N4O3/c1-4-8-20-11-14(12(3)18-20)15(21)17-13-6-9-19(10-7-13)16(22)23-5-2/h11,13H,4-10H2,1-3H3,(H,17,21)
• InChIKey: ZMIAFOBTNPMTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-methyl-1-propyl-1H-pyrazole-4-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-methyl-1-propylpyrazole-4-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71578676
• LogD (pH = 7.4): 0.7159204
• Log P: 0.7159223
• Molar Refractivity: 98.8951 cm^3
• Polarizability: 33.14085 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6