3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 329414
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H27N3O2/c1-2-22-25-13-16-26(22)15-12-23(28)27-14-6-9-19(17-27)24(29)21-11-5-8-18-7-3-4-10-20(18)21/h3-5,7-8,10-11,13,16,19H,2,6,9,12,14-15,17H2,1H3
• InChIKey: QXZGLRFOSSGDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2362368
• LogD (pH = 7.4): 3.033252
• Log P: 3.230192
• Molar Refractivity: 113.8719 cm^3
• Polarizability: 44.97281 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -4.46
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5