3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 854477
• Molecular Formular: C17H20F3N3O3
• Molecular Mass: 371.3542096
• Monoisotopic Mass: 371.14567618
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-11-15(26-8-7-25-11)16(24)22-13-3-2-6-23(10-13)14-5-4-12(9-21-14)17(18,19)20/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,24)
• InChIKey: ITBIOUQIQGNZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: 3-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4090079
• LogD (pH = 7.4): 1.5940286
• Log P: 1.5970427
• Molar Refractivity: 91.167 cm^3
• Polarizability: 32.952198 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -5.75
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3