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

• ChemBase编号: 462235
• 分子式: C32H41N3O5
• 平均质量: 547.68504
• 单一同位素质量: 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

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

理论计算性质

JChem

• Acid pKa: 14.367798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.771329
• LogD (pH = 7.4): 4.485929
• Log P: 4.985037
• 摩尔折射率: 160.014 cm^3
• 极化性: 60.777184 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: 4.83
• LOG S: -6.63
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9