3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 457885
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(oc(n1)CCC(=O)N(CCN1CCCCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CCN1CCCCC1)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O4/c1-23(11-12-24-9-3-2-4-10-24)19(25)8-7-18-21-22-20(28-18)15-5-6-16-17(13-15)27-14-26-16/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: YBYZSARXHRVZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8790499
• LogD (pH = 7.4): -0.1434686
• Log P: 1.0600369
• 摩尔折射率: 114.9628 cm^3
• 极化性: 40.467354 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.77
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7