1-(2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 537774
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C)c1cnc(N2C(CCN3C(=O)CCC3)CCCC2)cc1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-21-19(26-22-14)15-7-8-17(20-13-15)24-11-3-2-5-16(24)9-12-23-10-4-6-18(23)25/h7-8,13,16H,2-6,9-12H2,1H3
• InChIKey: XUQWGIRXJCIGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2973545
• LogD (pH = 7.4): 2.374975
• Log P: 2.3760645
• 摩尔折射率: 110.8485 cm^3
• 极化性: 37.741398 Å^3
• 极化表面积: 75.36 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: 1.84
• LOG S: -3.62
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5