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

• ChemBase编号: 488181
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-25-12-9-18(10-13-25)15-20-23-22(28-24-20)19-7-8-21(27)26(16-19)14-11-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3
• InChIKey: WUGCVZBRKCZFCO-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3501522
• LogD (pH = 7.4): 1.3593199
• Log P: 2.8186526
• 摩尔折射率: 110.606 cm^3
• 极化性: 42.00983 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6