N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide

• ChemBase ID: 823962
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-2-20-18(23)14-21-9-11-22(12-10-21)19(24)17-8-7-15-5-3-4-6-16(15)13-17/h3-6,17H,2,7-14H2,1H3,(H,20,23)
• InChIKey: IHUSKKJXYIOEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide
• Synonyms: N-ethyl-2-[4-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0464402
• LogD (pH = 7.4): 1.3808267
• Log P: 1.3872983
• Molar Refractivity: 94.9979 cm^3
• Polarizability: 36.750256 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.9
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4