ethyl 4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 567310
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-27-21(26)20-18(14-22-23-20)15-25-12-7-10-19(16-25)24(2)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,19H,3,7,10-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: YDQGAVINSNCOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16125692
• LogD (pH = 7.4): 1.0475671
• Log P: 2.792176
• Molar Refractivity: 109.2879 cm^3
• Polarizability: 41.825882 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -2.78
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7