N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase ID: 550511
• Molecular Formular: C20H22F3N3O3
• Molecular Mass: 409.4021896
• Monoisotopic Mass: 409.16132624
• SMILES: C(c1cnc(N2CC(NCc3c(cc4c(c3)OCO4)OC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1cc2OCOc2cc1CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O3/c1-27-16-8-18-17(28-12-29-18)7-13(16)9-24-15-3-2-6-26(11-15)19-5-4-14(10-25-19)20(21,22)23/h4-5,7-8,10,15,24H,2-3,6,9,11-12H2,1H3
• InChIKey: ZGTWOWATIZMULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC Traditional name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7373933
• LogD (pH = 7.4): 2.370526
• Log P: 3.6271198
• Molar Refractivity: 101.3952 cm^3
• Polarizability: 38.097996 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -4.89
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 4