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

• ChemBase编号: 610560
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ccc(Cl)cc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O2/c1-25-10-8-15(9-11-25)12-19-23-21(28-24-19)17-4-7-20(27)26(14-17)13-16-2-5-18(22)6-3-16/h2-3,5-6,15,17H,4,7-14H2,1H3
• InChIKey: RUWGOYPUQVFEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.060263608
• LogD (pH = 7.4): 1.6492084
• Log P: 3.1085413
• 摩尔折射率: 110.6558 cm^3
• 极化性: 42.052086 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.32
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5