3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase ID: 370625
• Molecular Formular: C20H18F3NO3
• Molecular Mass: 377.3570296
• Monoisotopic Mass: 377.1238781
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H18F3NO3/c21-15-4-5-16(22)19(23)14(15)10-24-7-1-2-13(9-24)20(25)12-3-6-17-18(8-12)27-11-26-17/h3-6,8,13H,1-2,7,9-11H2
• InChIKey: YPPAMAVEISADNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497166
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2779748
• LogD (pH = 7.4): 3.9294913
• Log P: 3.949239
• Molar Refractivity: 93.0618 cm^3
• Polarizability: 35.248516 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.3
• LOG S: -3.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4