N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 462235
• Molecular Formular: C32H41N3O5
• Molecular Mass: 547.68504
• Monoisotopic Mass: 547.30462143
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3cc(c(c(c3)OC)OC)OC)ccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C32H41N3O5/c1-23-9-6-12-28(24(23)2)35-16-14-34(15-17-35)22-25-10-7-11-27(19-25)40-18-8-13-33-32(36)26-20-29(37-3)31(39-5)30(21-26)38-4/h6-7,9-12,19-21H,8,13-18,22H2,1-5H3,(H,33,36)
• InChIKey: CVNJZZSMPMCJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,4,5-trimethoxybenzamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3,4,5-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367798
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.771329
• LogD (pH = 7.4): 4.485929
• Log P: 4.985037
• Molar Refractivity: 160.014 cm^3
• Polarizability: 60.777184 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.83
• LOG S: -6.63
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 9