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

• ChemBase编号: 321262
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1c(noc1CN1CCC(N2CCCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c19-15-5-3-14(4-6-15)18-20-17(24-21-18)13-22-11-7-16(8-12-22)23-9-1-2-10-23/h3-6,16H,1-2,7-13H2
• InChIKey: ISQZORSWNWKGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70403814
• LogD (pH = 7.4): 0.44996777
• Log P: 3.2207675
• 摩尔折射率: 107.7518 cm^3
• 极化性: 37.59109 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4