7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline

• ChemBase ID: 331837
• Molecular Formular: C16H15ClF2N2O
• Molecular Mass: 324.7529064
• Monoisotopic Mass: 324.08409723
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CCC(CC1)(F)F
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C16H15ClF2N2O/c1-10-8-13(12-3-2-11(17)9-14(12)20-10)15(22)21-6-4-16(18,19)5-7-21/h2-3,8-9H,4-7H2,1H3
• InChIKey: BSZSMPTUOSVWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• IUPAC Traditional name: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• Synonyms: 7-chloro-4-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2334597
• LogD (pH = 7.4): 3.2340245
• Log P: 3.2340317
• Molar Refractivity: 79.85 cm^3
• Polarizability: 31.335743 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.44
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1