N-{2-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase ID: 328563
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C22H29N3O2/c1-14-8-9-19-20(13-15(2)24-21(19)16(14)3)22(27)25-12-6-5-7-18(25)10-11-23-17(4)26/h8-9,13,18H,5-7,10-12H2,1-4H3,(H,23,26)
• InChIKey: OPULZQASAKOWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5699394
• LogD (pH = 7.4): 2.5789454
• Log P: 2.5790615
• Molar Refractivity: 107.5962 cm^3
• Polarizability: 42.129627 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.93
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4