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

• ChemBase ID: 502269
• Molecular Formular: C24H36N4O4
• Molecular Mass: 444.56704
• Monoisotopic Mass: 444.27365565
• SMILES: c1(c(c[nH]n1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C(=O)OCC
• Canonical SMILES: COCCN(Cc1c[nH]nc1C(=O)OCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N4O4/c1-4-32-24(29)23-21(15-25-26-23)18-28(13-14-30-2)16-19-9-11-27(12-10-19)17-20-7-5-6-8-22(20)31-3/h5-8,15,19H,4,9-14,16-18H2,1-3H3,(H,25,26)
• InChIKey: YYFAJEMJOXGGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2444334
• LogD (pH = 7.4): 1.0960764
• Log P: 2.536972
• Molar Refractivity: 127.0784 cm^3
• Polarizability: 48.795177 Å^3
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.47
• LOG S: -1.94
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 9