2-ethyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 593439
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-2-20-16-19(10-13-22-20)21(24)23-14-11-18(12-15-23)9-8-17-6-4-3-5-7-17/h3-7,10,13,16,18H,2,8-9,11-12,14-15H2,1H3
• InChIKey: KGADBTITIYLZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-ethyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-ethyl-4-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0356727
• LogD (pH = 7.4): 4.045669
• Log P: 4.0457983
• Molar Refractivity: 97.9789 cm^3
• Polarizability: 37.564903 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -4.61
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5