N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 620963
• Molecular Formular: C23H28ClFN2O3
• Molecular Mass: 434.9314232
• Monoisotopic Mass: 434.17724867
• SMILES: c1(NC(=O)CCC2CN(Cc3cc(c(cc3)F)OC)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H28ClFN2O3/c1-29-21-9-7-18(24)13-20(21)26-23(28)10-6-16-4-3-11-27(14-16)15-17-5-8-19(25)22(12-17)30-2/h5,7-9,12-13,16H,3-4,6,10-11,14-15H2,1-2H3,(H,26,28)
• InChIKey: WCRLKABLZZZLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0322058
• LogD (pH = 7.4): 3.8024673
• Log P: 4.5645833
• Molar Refractivity: 118.3066 cm^3
• Polarizability: 45.063927 Å^3
• Polar Surface Area: 50.8 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: 4.55
• LOG S: -5.24
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6