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

• ChemBase编号: 650852
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C)C1CN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-21-19(22-27-15)17-4-3-9-25(14-17)20(26)16-5-7-18(8-6-16)24-12-10-23(2)11-13-24/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: NKYVEIXMVQKTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]phenyl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]phenyl}piperazine
• 别名: 1-methyl-4-(4-{[3-(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): -0.09259558
• LogD (pH = 7.4): 1.6361333
• Log P: 2.156217
• 摩尔折射率: 106.7319 cm^3
• 极化性: 39.262714 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: 0.42
• LOG S: -2.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3