3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 316969
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(ncc1)CC)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-2-20-22-12-16-25(20)15-11-21(26)23-19-9-6-13-24(17-19)14-10-18-7-4-3-5-8-18/h3-5,7-8,12,16,19H,2,6,9-11,13-15,17H2,1H3,(H,23,26)
• InChIKey: QTXDZLDBNYYXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.830851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3141848
• LogD (pH = 7.4): 1.2387536
• Log P: 2.5311253
• Molar Refractivity: 105.0779 cm^3
• Polarizability: 40.691986 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7