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

• ChemBase编号: 743295
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1CC1CCN(CC1)C
• Canonical SMILES: CN(CCN1CC(CC1=O)c1onc(n1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)8-9-22-12-14(11-16(22)23)17-18-15(19-24-17)10-13-4-6-21(3)7-5-13/h13-14H,4-12H2,1-3H3
• InChIKey: JMRCMFZZJHTCPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.652165
• LogD (pH = 7.4): -2.1599507
• Log P: 0.39914048
• 摩尔折射率: 94.6565 cm^3
• 极化性: 35.804382 Å^3
• 极化表面积: 65.71 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: 0.02
• LOG S: -2.97
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6