{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 762462
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: n1c(noc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27ClN4O2/c1-16-3-8-20(28-16)14-27-11-9-17(10-12-27)13-26(2)15-21-24-22(25-29-21)18-4-6-19(23)7-5-18/h3-8,17H,9-15H2,1-2H3
• InChIKey: JFFACNIYYKHCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.051187
• LogD (pH = 7.4): 2.3787084
• Log P: 4.2119403
• 摩尔折射率: 127.182 cm^3
• 极化性: 44.701824 Å^3

Provided by Chembridge

• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.68