1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 688172
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCC(NC(=O)C2CN(CC2)CCOC)CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-3-5-17(6-4-16)21(26)24-11-8-19(9-12-24)22-20(25)18-7-10-23(15-18)13-14-27-2/h3-6,18-19H,7-15H2,1-2H3,(H,22,25)
• InChIKey: KKPAKCQQXIWMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2657678
• LogD (pH = 7.4): -0.703
• Log P: 0.96567315
• Molar Refractivity: 106.8114 cm^3
• Polarizability: 40.838547 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.29
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6