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

• ChemBase编号: 366259
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)c2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H34N4O4/c1-34-25-12-9-23(20-26(25)35-2)28(33)30-14-5-19-36-24-10-7-22(8-11-24)21-31-15-17-32(18-16-31)27-6-3-4-13-29-27/h3-4,6-13,20H,5,14-19,21H2,1-2H3,(H,30,33)
• InChIKey: DLFSMUPAPGQPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717047
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.397517
• LogD (pH = 7.4): 3.1667352
• Log P: 3.4926507
• 摩尔折射率: 141.625 cm^3
• 极化性: 53.82974 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.63
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9