N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 399957
• Molecular Formular: C19H18F3N3O3
• Molecular Mass: 393.3597296
• Monoisotopic Mass: 393.13002611
• SMILES: C(c1cnc(N2CC(NC(=O)c3cc4c(OCO4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)13-4-6-17(23-9-13)25-7-1-2-14(10-25)24-18(26)12-3-5-15-16(8-12)28-11-27-15/h3-6,8-9,14H,1-2,7,10-11H2,(H,24,26)
• InChIKey: ZCGJQSWHFNRGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1127238
• LogD (pH = 7.4): 3.2977526
• Log P: 3.3007586
• Molar Refractivity: 95.6591 cm^3
• Polarizability: 35.138485 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: 3.58
• LOG S: -5.83
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3