2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase ID: 670809
• Molecular Formular: C24H40N4O2
• Molecular Mass: 416.6
• Monoisotopic Mass: 416.31512654
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H40N4O2/c1-4-26-14-16-28(17-15-26)20-24(29)25(2)18-21-8-7-12-27(19-21)13-11-22-9-5-6-10-23(22)30-3/h5-6,9-10,21H,4,7-8,11-20H2,1-3H3
• InChIKey: NWVCCOHDIMUCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 124.4881 cm^3
• Polarizability: 48.41542 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.643686
• LogD (pH = 7.4): -0.27438548
• Log P: 1.8969165

供应商提供(Chembridge)

• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -0.53