5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine

• ChemBase编号: 852141
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CCOC)c1cnc(N2CCC(N3CCCC3)CC2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H27N5O2/c1-25-13-8-17-21-19(26-22-17)15-4-5-18(20-14-15)24-11-6-16(7-12-24)23-9-2-3-10-23/h4-5,14,16H,2-3,6-13H2,1H3
• InChIKey: NEFMYBLFPIMSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine
• 别名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2751834
• LogD (pH = 7.4): -0.026726969
• Log P: 2.3224385
• 摩尔折射率: 113.1302 cm^3
• 极化性: 38.74204 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.81
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6