1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 528698
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O2/c1-15-9-10-19-16(13-15)21(26)17(14-24(19)2)22(27)25-12-6-4-8-20(25)18-7-3-5-11-23-18/h3,5,7,9-11,13-14,20H,4,6,8,12H2,1-2H3
• InChIKey: AJPXBIBCLTXLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]quinolin-4-one
• Synonyms: 1,6-dimethyl-3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1632562
• LogD (pH = 7.4): 3.1773484
• Log P: 3.1775312
• Molar Refractivity: 105.8054 cm^3
• Polarizability: 39.895077 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -2.04
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2