methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate

• ChemBase ID: 494681
• Molecular Formular: C23H36FN3O3
• Molecular Mass: 421.5486432
• Monoisotopic Mass: 421.27407025
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCCC(=O)OC)CCN(C)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C23H36FN3O3/c1-25(2)14-15-27(22(28)11-6-12-23(29)30-3)17-19-8-7-13-26(16-19)18-20-9-4-5-10-21(20)24/h4-5,9-10,19H,6-8,11-18H2,1-3H3
• InChIKey: JKSURTGOKNTPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate
• Synonyms: methyl 5-([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.127821
• LogD (pH = 7.4): 0.39683646
• Log P: 2.2471724
• Molar Refractivity: 117.5411 cm^3
• Polarizability: 45.59113 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -1.83
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 10