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

• ChemBase编号: 564553
• 分子式: C32H41N3O5
• 平均质量: 547.68504
• 单一同位素质量: 547.30462143
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C32H41N3O5/c1-23-9-6-12-28(24(23)2)35-18-16-34(17-19-35)22-25-10-7-11-26(21-25)40-20-8-15-33-32(36)27-13-14-29(37-3)31(39-5)30(27)38-4/h6-7,9-14,21H,8,15-20,22H2,1-5H3,(H,33,36)
• InChIKey: PHZYBPDLQYALMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3,4-trimethoxybenzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.951852
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7713292
• LogD (pH = 7.4): 4.485929
• Log P: 4.985037
• 摩尔折射率: 160.014 cm^3
• 极化性: 60.779255 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.11
• LOG S: -6.58
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9