N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase ID: 591632
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)CCNC(=O)c3ccc(cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-14-12-22-20(24)18-5-4-13-25(15-18)19(26)10-11-23-21(27)17-8-6-16(2)7-9-17/h6-9,12,14,18H,3-5,10-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: DLYOIHFOMUZTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC Traditional name: N-{3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• Synonyms: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2582563
• LogD (pH = 7.4): 1.8980259
• Log P: 1.9270775
• Molar Refractivity: 106.1569 cm^3
• Polarizability: 40.14893 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.48
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6