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

• ChemBase编号: 317615
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1c(C2CN(C(=O)CC2)CCCc2ccccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-26-14-11-19(12-15-26)16-21-24-23(29-25-21)20-9-10-22(28)27(17-20)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3
• InChIKey: LGCAWBGMADTUKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07008697
• LogD (pH = 7.4): 1.7795591
• Log P: 3.2388918
• 摩尔折射率: 115.207 cm^3
• 极化性: 43.85061 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7