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

• ChemBase ID: 679508
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-15-12-22-20(24)17-9-13-25(14-10-17)19(26)8-11-23-21(27)18-6-4-16(2)5-7-18/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: KVSZJMJKISNKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC Traditional name: N-{3-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• Synonyms: N-{3-[4-(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): 1.0886633
• LogD (pH = 7.4): 1.7403691
• Log P: 1.77117
• Molar Refractivity: 106.3109 cm^3
• Polarizability: 40.14902 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: 1.81
• LOG S: -3.43
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6