8-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}sulfonyl)quinoline

• ChemBase ID: 841446
• Molecular Formular: C24H26N2O4S
• Molecular Mass: 438.53924
• Monoisotopic Mass: 438.16132832
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C24H26N2O4S/c1-17(2)30-21-11-3-8-19(15-21)24(27)20-10-6-14-26(16-20)31(28,29)22-12-4-7-18-9-5-13-25-23(18)22/h3-5,7-9,11-13,15,17,20H,6,10,14,16H2,1-2H3
• InChIKey: DUNUXKGNVMTABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}sulfonyl)quinoline
• IUPAC Traditional name: 8-[3-(3-isopropoxybenzoyl)piperidin-1-ylsulfonyl]quinoline
• Synonyms: (3-isopropoxyphenyl)[1-(8-quinolinylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092276
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7832484
• LogD (pH = 7.4): 3.7832522
• Log P: 3.7832522
• Molar Refractivity: 119.6062 cm^3
• Polarizability: 48.388046 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.58
• LOG S: -4.48
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4