2-(1-ethylpiperidin-4-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 618151
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(onc1CCOC)C1CN(C(=O)CC2CCN(CC2)CC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C19H32N4O3/c1-3-22-10-6-15(7-11-22)13-18(24)23-9-4-5-16(14-23)19-20-17(21-26-19)8-12-25-2/h15-16H,3-14H2,1-2H3
• InChIKey: YNAILLOQCFDRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9692425
• LogD (pH = 7.4): -0.33229026
• Log P: 1.32353
• 摩尔折射率: 101.7855 cm^3
• 极化性: 38.662556 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.91
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7