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

• ChemBase编号: 394590
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-2-5-18(6-3-1)8-9-20-22-21(27-23-20)17-25-10-4-7-19(16-25)15-24-11-13-26-14-12-24/h1-3,5-6,19H,4,7-17H2
• InChIKey: CVBWIGUGUISFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.029089257
• LogD (pH = 7.4): 2.1428812
• Log P: 2.8455334
• 摩尔折射率: 107.7359 cm^3
• 极化性: 41.100117 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.49
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7