1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase ID: 691480
• Molecular Formular: C21H26F2N2O3
• Molecular Mass: 392.4395464
• Monoisotopic Mass: 392.19114914
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C21H26F2N2O3/c1-26-19-10-9-16(12-20(19)27-2)24-17-7-5-11-25(14-17)13-15-6-3-4-8-18(15)28-21(22)23/h3-4,6,8-10,12,17,21,24H,5,7,11,13-14H2,1-2H3
• InChIKey: HCEBPCYRQPNELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• Synonyms: 1-[2-(difluoromethoxy)benzyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9172192
• LogD (pH = 7.4): 3.6256998
• Log P: 4.1084504
• Molar Refractivity: 105.4932 cm^3
• Polarizability: 39.88417 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -4.13
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6