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

• ChemBase ID: 863785
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(c(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)c[nH]n1)C(=O)OCC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c[nH]nc1C(=O)OCC)Cc1ccncc1
• InChI: InChI=1S/C22H33N5O3/c1-3-30-22(28)21-20(14-24-25-21)17-27(15-18-4-8-23-9-5-18)16-19-6-10-26(11-7-19)12-13-29-2/h4-5,8-9,14,19H,3,6-7,10-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: IKJLHFFQQMNGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2158613
• LogD (pH = 7.4): -0.19746323
• Log P: 1.3445535
• Molar Refractivity: 118.4583 cm^3
• Polarizability: 45.379387 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.84
• LOG S: -1.22
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9