1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 442106
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: c1(nc(on1)CN1CCC(CN2C(=O)CCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H30N4O5/c1-28-17-7-6-16(20(29-2)21(17)30-3)22-23-18(31-24-22)14-25-11-8-15(9-12-25)13-26-10-4-5-19(26)27/h6-7,15H,4-5,8-14H2,1-3H3
• InChIKey: JBALGYBMBOZWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.109306544
• LogD (pH = 7.4): 1.3946414
• Log P: 1.6156652
• 摩尔折射率: 126.7801 cm^3
• 极化性: 44.84675 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.11
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 5