1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 837568
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-3-18-21-13-16(14-22-18)19(25)23-11-9-20(10-12-23,15(2)24)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: NEBNGUCPNQQBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6820505
• LogD (pH = 7.4): 2.6820626
• Log P: 2.6820629
• Molar Refractivity: 97.3744 cm^3
• Polarizability: 36.80778 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.65
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4