2-methoxy-3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 418279
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(onc1CCOC)C1CN(c2c(nccn2)OC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nccnc1OC
• InChI: InChI=1S/C15H21N5O3/c1-21-9-5-12-18-14(23-19-12)11-4-3-8-20(10-11)13-15(22-2)17-7-6-16-13/h6-7,11H,3-5,8-10H2,1-2H3
• InChIKey: DLNKBFCRQMGXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6303178
• LogD (pH = 7.4): 1.6303706
• Log P: 1.6303712
• 摩尔折射率: 85.7392 cm^3
• 极化性: 31.534517 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.79
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6