1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 485425
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1C)CN1CCN(C(=O)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H31N5O2/c1-3-6-21-7-4-16(5-8-21)13-18(24)23-11-9-22(10-12-23)14-17-19-15(2)25-20-17/h16H,3-14H2,1-2H3
• InChIKey: HWWAHEAHGXXOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(1-propylpiperidin-4-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4556606
• LogD (pH = 7.4): -0.9429527
• Log P: 1.0031089
• 摩尔折射率: 99.0635 cm^3
• 极化性: 37.64106 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: 0.83
• LOG S: -2.45
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6