N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide

• ChemBase ID: 493701
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN(CC1)CCOc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-3-18-6-4-7-19(16-18)23-22(26)25-12-10-24(11-13-25)14-15-28-21-9-5-8-20(17-21)27-2/h4-9,16-17H,3,10-15H2,1-2H3,(H,23,26)
• InChIKey: UTIKEJFPNHGKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide
• Synonyms: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4906075
• LogD (pH = 7.4): 3.5532396
• Log P: 3.6162508
• Molar Refractivity: 112.0988 cm^3
• Polarizability: 42.742496 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.9
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7