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

• ChemBase编号: 629340
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C)C1CCN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-21-19(22-27-15)16-7-9-25(10-8-16)20(26)17-3-5-18(6-4-17)24-13-11-23(2)12-14-24/h3-6,16H,7-14H2,1-2H3
• InChIKey: GAWSQFNZZFOGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23858522
• LogD (pH = 7.4): 1.4901571
• Log P: 2.0102775
• 摩尔折射率: 106.8859 cm^3
• 极化性: 39.26279 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.21
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3