4-[3-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 380716
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)CN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H24FNO2/c1-21(2,25)10-8-15-4-3-5-17(12-15)20(24)23-11-9-16-6-7-19(22)13-18(16)14-23/h3-7,12-13,25H,8-11,14H2,1-2H3
• InChIKey: VAMJQXVHZOMGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC Traditional name: 4-[3-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol
• Synonyms: 4-{3-[(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8413334
• LogD (pH = 7.4): 3.8413336
• Log P: 3.8413336
• Molar Refractivity: 98.2973 cm^3
• Polarizability: 36.943687 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.02
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4