ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase ID: 531056
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)NC1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O3/c1-4-30-24(29)22-17(2)21(18(3)25-22)23(28)26-20-13-9-15-27(16-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,20,25H,4,8-9,12-16H2,1-3H3,(H,26,28)
• InChIKey: QFCKPRYZSNQQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 3,5-dimethyl-4-({[1-(3-phenylpropyl)-3-piperidinyl]amino}carbonyl)-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1908052
• LogD (pH = 7.4): 2.9427505
• Log P: 3.9293768
• Molar Refractivity: 120.8331 cm^3
• Polarizability: 45.717216 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -6.64
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7