N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide

• ChemBase ID: 453754
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1c[nH]cn1)C
• InChI: InChI=1S/C20H27FN4O/c1-24(20(26)12-19-13-22-15-23-19)14-17-6-9-25(10-7-17)8-5-16-3-2-4-18(21)11-16/h2-4,11,13,15,17H,5-10,12,14H2,1H3,(H,22,23)
• InChIKey: BVLZNKHOBWMIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.483969
• LogD (pH = 7.4): 0.9344055
• Log P: 2.1620271
• Molar Refractivity: 101.4171 cm^3
• Polarizability: 38.57769 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.06
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7