1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 338040
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-5-3-2-4-18(19)8-9-20-23-24-21(29-20)10-11-22(27)26-14-12-25(13-15-26)16-17-6-7-17/h2-5,17H,6-16H2,1H3
• InChIKey: FSHCYPHALDQLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-(cyclopropylmethyl)-4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8335757
• LogD (pH = 7.4): 0.89026886
• Log P: 1.4150213
• 摩尔折射率: 112.1521 cm^3
• 极化性: 42.623486 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.93
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8