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

• ChemBase编号: 643827
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(noc1c1ccccc1)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-16(24-14-12-23(2)13-15-24)17-8-10-25(11-9-17)20-21-19(26-22-20)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: SUUYOUGDFHKTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]ethyl}piperazine
• 别名: 1-methyl-4-{1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1406326
• LogD (pH = 7.4): 1.2309258
• Log P: 3.2139733
• 摩尔折射率: 116.8883 cm^3
• 极化性: 40.54633 Å^3
• 极化表面积: 48.64 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: 1.79
• LOG S: -2.31
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4