[(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 421119
• Molecular Formular: C24H32ClFN2O2
• Molecular Mass: 434.9744832
• Monoisotopic Mass: 434.21363417
• SMILES: c1(c(cc(cc1OC)CN(CC1CN(CCc2c(F)cccc2)CCC1)C)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H32ClFN2O2/c1-27(16-19-13-21(25)24(30-3)23(14-19)29-2)15-18-7-6-11-28(17-18)12-10-20-8-4-5-9-22(20)26/h4-5,8-9,13-14,18H,6-7,10-12,15-17H2,1-3H3
• InChIKey: WNEILMVLUGZDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: (3-chloro-4,5-dimethoxybenzyl)({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23156115
• LogD (pH = 7.4): 2.5851583
• Log P: 4.8881445
• Molar Refractivity: 122.0862 cm^3
• Polarizability: 47.158688 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.93
• LOG S: -3.94
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7