N-[2-(butan-2-yloxy)phenyl]-4-(2-methanesulfonylethyl)piperazine-1-carboxamide

• ChemBase ID: 554566
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)N1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-4-15(2)25-17-8-6-5-7-16(17)19-18(22)21-11-9-20(10-12-21)13-14-26(3,23)24/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)
• InChIKey: FTBKYKOUKRNCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(butan-2-yloxy)phenyl]-4-(2-methanesulfonylethyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-methanesulfonylethyl)-N-[2-(sec-butoxy)phenyl]piperazine-1-carboxamide
• Synonyms: N-(2-sec-butoxyphenyl)-4-[2-(methylsulfonyl)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.861923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87372273
• LogD (pH = 7.4): 0.9881224
• Log P: 0.989809
• Molar Refractivity: 103.6632 cm^3
• Polarizability: 40.43331 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -3.05
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7