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

• ChemBase编号: 531370
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C22H31N3O4/c1-27-16-14-18-8-5-6-15-25(18)22(26)13-12-21-24-23-20(29-21)11-10-17-7-3-4-9-19(17)28-2/h3-4,7,9,18H,5-6,8,10-16H2,1-2H3
• InChIKey: OLLXXHJDOHAUEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7104416
• LogD (pH = 7.4): 1.710442
• Log P: 1.710442
• 摩尔折射率: 111.8811 cm^3
• 极化性: 42.52825 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -4.32
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8