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

• ChemBase编号: 650455
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.764893
• LogD (pH = 7.4): 2.5080972
• Log P: 3.0881612
• 摩尔折射率: 144.979 cm^3
• 极化性: 56.054996 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.35
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9