(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 470378
• Molecular Formular: C24H28F3NO2S
• Molecular Mass: 451.5448296
• Monoisotopic Mass: 451.1792848
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cc2c(s1)CCCCC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3NO2S/c25-24(26,27)19-7-4-5-17(13-19)15-23(16-29)9-11-28(12-10-23)22(30)21-14-18-6-2-1-3-8-20(18)31-21/h4-5,7,13-14,29H,1-3,6,8-12,15-16H2
• InChIKey: CZYHQQGMXXJNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: {1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0949135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8262644
• LogD (pH = 7.4): 5.8262644
• Log P: 5.8262644
• Molar Refractivity: 117.4511 cm^3
• Polarizability: 43.496704 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.06
• LOG S: -7.03
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4