(4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol

• ChemBase ID: 739984
• Molecular Formular: C26H29F3N2O2
• Molecular Mass: 458.5158696
• Monoisotopic Mass: 458.21811284
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O2/c1-16-11-17(2)22-21(12-16)18(3)23(30-22)24(33)31-9-7-25(15-32,8-10-31)14-19-5-4-6-20(13-19)26(27,28)29/h4-6,11-13,30,32H,7-10,14-15H2,1-3H3
• InChIKey: RQHOFKBUEBOPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol
• Synonyms: {4-[3-(trifluoromethyl)benzyl]-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4431477
• LogD (pH = 7.4): 5.4431477
• Log P: 5.4431477
• Molar Refractivity: 124.6275 cm^3
• Polarizability: 46.8909 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 5.05
• LOG S: -7.39
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4