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

• ChemBase编号: 415747
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H29N3O3/c1-3-17-6-4-5-15-24(17)21(25)14-13-20-23-22-19(27-20)12-9-16-7-10-18(26-2)11-8-16/h7-8,10-11,17H,3-6,9,12-15H2,1-2H3
• InChIKey: YMPDTIQTHOAUGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5767877
• LogD (pH = 7.4): 2.576788
• Log P: 2.576788
• 摩尔折射率: 105.2448 cm^3
• 极化性: 39.978317 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6