N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase ID: 720999
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCCNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-18(28)24-13-14-25-22-10-9-21(17-26-22)23(29)27-15-11-20(12-16-27)8-7-19-5-3-2-4-6-19/h2-6,9-10,17,20H,7-8,11-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: UOQQXPDOTKEOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• Synonyms: N-{2-[(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.177564
• LogD (pH = 7.4): 2.3011436
• Log P: 2.302991
• Molar Refractivity: 116.6614 cm^3
• Polarizability: 43.656754 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.96
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8