N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase ID: 473671
• Molecular Formular: C20H22F3N3O2
• Molecular Mass: 393.4027896
• Monoisotopic Mass: 393.16641162
• SMILES: C(c1cnc(N2CC(NCc3cc4c(OCCO4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)15-4-6-19(25-12-15)26-7-1-2-16(13-26)24-11-14-3-5-17-18(10-14)28-9-8-27-17/h3-6,10,12,16,24H,1-2,7-9,11,13H2
• InChIKey: YCQAOCBRVUYIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55218714
• LogD (pH = 7.4): 1.8614432
• Log P: 3.67469
• Molar Refractivity: 100.1225 cm^3
• Polarizability: 37.36636 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -5.51
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4