1-[2-(dimethylamino)ethyl]-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 628042
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C18H30N6O3/c1-14-19-16(20-27-14)13-22-7-10-23(11-8-22)18(26)15-4-5-17(25)24(12-15)9-6-21(2)3/h15H,4-13H2,1-3H3
• InChIKey: RRTOOMRLYWNFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6718187
• LogD (pH = 7.4): -1.865638
• Log P: -0.7655319
• 摩尔折射率: 102.7064 cm^3
• 极化性: 38.89855 Å^3
• 极化表面积: 86.02 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: -0.58
• LOG S: -2.77
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6