4-(2-methoxyethyl)-N-[3-(3-methylphenyl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 497201
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-17-5-3-6-18(15-17)19-7-4-8-20(16-19)22-21(25)24-11-9-23(10-12-24)13-14-26-2/h3-8,15-16H,9-14H2,1-2H3,(H,22,25)
• InChIKey: DTYKHMGTLAIWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-N-[3-(3-methylphenyl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-methoxyethyl)-N-[3-(3-methylphenyl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(2-methoxyethyl)-N-(3'-methylbiphenyl-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8782302
• LogD (pH = 7.4): 3.1678193
• Log P: 3.2855537
• Molar Refractivity: 106.6621 cm^3
• Polarizability: 41.620644 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.13
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5