2,4-dimethoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide

• ChemBase ID: 650455
• Molecular Formular: C29H36N4O4
• Molecular Mass: 504.62054
• Monoisotopic Mass: 504.27365565
• SMILES: c1(C(=O)NCC(Oc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C29H36N4O4/c1-22(18-31-29(34)27-11-10-26(35-2)17-28(27)36-3)37-25-8-6-23(7-9-25)20-32-13-15-33(16-14-32)21-24-5-4-12-30-19-24/h4-12,17,19,22H,13-16,18,20-21H2,1-3H3,(H,31,34)
• InChIKey: PCYDSOIUAIZFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• IUPAC Traditional name: 2,4-dimethoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• Synonyms: 2,4-dimethoxy-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21193
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.764893
• LogD (pH = 7.4): 2.5080972
• Log P: 3.0881612
• Molar Refractivity: 144.979 cm^3
• Polarizability: 56.054996 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.85
• LOG S: -3.35
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 9