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

• ChemBase ID: 458049
• Molecular Formular: C24H32ClFN2O2
• Molecular Mass: 434.9744832
• Monoisotopic Mass: 434.21363417
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H32ClFN2O2/c1-27(17-20-14-22(25)24(30-3)23(15-20)29-2)16-19-8-11-28(12-9-19)10-7-18-5-4-6-21(26)13-18/h4-6,13-15,19H,7-12,16-17H2,1-3H3
• InChIKey: CYGUGSOEEHZSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2790669
• LogD (pH = 7.4): 1.8949928
• Log P: 4.8465877
• Molar Refractivity: 122.185 cm^3
• Polarizability: 47.157333 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: -4.05
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7