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

• ChemBase编号: 477157
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1C)c1cnc(N2CCC(CN3C(=O)CCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-20-18(25-21-13)15-4-5-16(19-11-15)22-9-6-14(7-10-22)12-23-8-2-3-17(23)24/h4-5,11,14H,2-3,6-10,12H2,1H3
• InChIKey: JPKMLQKVYPAHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8239743
• LogD (pH = 7.4): 1.9073865
• Log P: 1.9085662
• 摩尔折射率: 106.4209 cm^3
• 极化性: 35.904556 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4