ethyl 2-(1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)acetate

• ChemBase编号: 346379
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-2-28-22(27)16-18-10-6-7-15-25(18)21(26)14-13-20-24-23-19(29-20)12-11-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3
• InChIKey: NZSQWRVYCOVKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0728269
• LogD (pH = 7.4): 2.072827
• Log P: 2.072827
• 摩尔折射率: 109.8107 cm^3
• 极化性: 41.92967 Å^3
• 极化表面积: 85.53 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: 1.53
• LOG S: -5.35
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8