1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 673818
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(nc(on1)CN1CCN(Cc2ncccc2C)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H29N5O4/c1-16-6-5-9-24-18(16)14-27-10-12-28(13-11-27)15-20-25-23(26-32-20)17-7-8-19(29-2)22(31-4)21(17)30-3/h5-9H,10-15H2,1-4H3
• InChIKey: XXIFTGISJXIXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.458848
• LogD (pH = 7.4): 2.5682738
• Log P: 2.6374233
• 摩尔折射率: 132.3693 cm^3
• 极化性: 47.113205 Å^3
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.13
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 5