benzyl 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate

• ChemBase ID: 844795
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(nn(c1)C)C)C(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cn(nc1C)C)OCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-18(13-23(2)22-15)19(25)21-11-17-9-6-10-24(12-17)20(26)27-14-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,21,25)
• InChIKey: QPORWODQGIKKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-{[(1,3-dimethylpyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate
• Synonyms: benzyl 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7062682
• LogD (pH = 7.4): 1.7064124
• Log P: 1.7064146
• Molar Refractivity: 114.2057 cm^3
• Polarizability: 39.01363 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: 1.86
• LOG S: -3.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6