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

• ChemBase编号: 501428
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1C)CC1CCN(C(=O)CC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-21-8-4-16(5-9-21)13-18(23)22-10-6-15(7-11-22)12-17-19-14(2)20-24-17/h15-16H,3-13H2,1-2H3
• InChIKey: OKBFSZANYSSJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8848846
• LogD (pH = 7.4): -0.24793196
• Log P: 1.4078883
• 摩尔折射率: 95.3618 cm^3
• 极化性: 36.036064 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.87
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5