3-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 703223
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: n1c(noc1CN1CCC(CCC(=O)N2CCCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O2/c22-18-6-4-17(5-7-18)21-23-19(28-24-21)15-25-13-9-16(10-14-25)3-8-20(27)26-11-1-2-12-26/h4-7,16H,1-3,8-15H2
• InChIKey: BXWLSBQHWZDTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3681854
• LogD (pH = 7.4): 3.0730503
• Log P: 3.5356143
• 摩尔折射率: 121.4743 cm^3
• 极化性: 42.80837 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: 2.58
• LOG S: -3.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6