(2-ethoxy-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)methyl acetate

• ChemBase编号: 428722
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(cc2)OCC)COC(=O)C)CCCC1
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N3O4/c1-4-25-19-9-8-16(11-17(19)13-26-15(3)24)12-23-10-6-5-7-18(23)20-21-14(2)22-27-20/h8-9,11,18H,4-7,10,12-13H2,1-3H3
• InChIKey: AYFAAWXSGMSHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)methyl acetate
• IUPAC传统名: (2-ethoxy-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)methyl acetate
• 别名: 2-ethoxy-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7101878
• LogD (pH = 7.4): 2.831423
• Log P: 2.905249
• 摩尔折射率: 102.8473 cm^3
• 极化性: 39.301373 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.32
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8