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

• ChemBase编号: 503900
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCCCC2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-24-12-10-16(11-13-24)14-19-22-21(27-23-19)17-8-9-20(26)25(15-17)18-6-4-2-3-5-7-18/h16-18H,2-15H2,1H3
• InChIKey: QHGANVWHOHNWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-cycloheptyl-5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2335522
• LogD (pH = 7.4): 1.4759201
• Log P: 2.935253
• 摩尔折射率: 106.8536 cm^3
• 极化性: 40.902622 Å^3
• 极化表面积: 62.47 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: 2.88
• LOG S: -4.39
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4