1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 709259
• Molecular Formular: C29H30F3N3O3S
• Molecular Mass: 557.6270096
• Monoisotopic Mass: 557.1959975
• SMILES: c1(c(nc(c2ccc(cc2)OC)cc1)N1CCSCC1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)N1CCSCC1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H30F3N3O3S/c1-38-23-7-5-20(6-8-23)25-10-9-24(26(33-25)34-15-17-39-18-16-34)27(36)35-13-11-28(37,12-14-35)21-3-2-4-22(19-21)29(30,31)32/h2-10,19,37H,11-18H2,1H3
• InChIKey: WBFWKNXTYODLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-{[6-(4-methoxyphenyl)-2-(4-thiomorpholinyl)-3-pyridinyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 13.929955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.776321
• LogD (pH = 7.4): 4.835963
• Log P: 4.83678
• Molar Refractivity: 148.3027 cm^3
• Polarizability: 56.20808 Å^3
• Polar Surface Area: 65.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 5.2
• LOG S: -8.87
• Polar Surface Area: 65.9 Å^2