3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 512861
• Molecular Formular: C17H22F3N3O3
• Molecular Mass: 373.3700896
• Monoisotopic Mass: 373.16132624
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)14-2-1-13(15(24)21-14)16(25)23-5-3-12(4-6-23)11-22-7-9-26-10-8-22/h1-2,12H,3-11H2,(H,21,24)
• InChIKey: ITXJOCYKXDCYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.651953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18773757
• LogD (pH = 7.4): 1.9297587
• Log P: 2.409511
• Molar Refractivity: 90.0126 cm^3
• Polarizability: 33.2893 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.88
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4