N-ethyl-2-(4-{[3-(3-methoxyphenyl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase ID: 682546
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(CC(=O)NCC)CCN(Cc2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-3-23-22(26)17-25-12-10-24(11-13-25)16-18-6-4-7-19(14-18)20-8-5-9-21(15-20)27-2/h4-9,14-15H,3,10-13,16-17H2,1-2H3,(H,23,26)
• InChIKey: OMVVBKFZRFAFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(4-{[3-(3-methoxyphenyl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-2-(4-{[3-(3-methoxyphenyl)phenyl]methyl}piperazin-1-yl)acetamide
• Synonyms: N-ethyl-2-{4-[(3'-methoxy-3-biphenylyl)methyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24384016
• LogD (pH = 7.4): 1.9703456
• Log P: 2.502841
• Molar Refractivity: 109.8023 cm^3
• Polarizability: 43.943703 Å^3
• Polar Surface Area: 44.81 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: 2.7
• LOG S: -4.18
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7