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

• ChemBase ID: 516522
• Molecular Formular: C22H31ClN4O2
• Molecular Mass: 418.96014
• Monoisotopic Mass: 418.21355393
• SMILES: c1(c(c[nH]n1)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H31ClN4O2/c1-3-29-22(28)21-19(14-24-25-21)16-26(2)15-18-9-12-27(13-10-18)11-8-17-4-6-20(23)7-5-17/h4-7,14,18H,3,8-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: YXAIGGAZPPXENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.056505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6584607
• LogD (pH = 7.4): 1.4659437
• Log P: 3.4696856
• Molar Refractivity: 119.1315 cm^3
• Polarizability: 45.52732 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -3.81
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8