1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 471548
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(nc(c(o1)C)CN1CC(N(C)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-13-17(12-22-10-6-7-14(11-22)21(2)3)20-18(23-13)15-8-4-5-9-16(15)19/h4-5,8-9,14H,6-7,10-12H2,1-3H3
• InChIKey: ZIUGKSLDDKHZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-3-amine
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1968748
• LogD (pH = 7.4): 1.0856397
• Log P: 3.2505913
• 摩尔折射率: 105.0743 cm^3
• 极化性: 37.2843 Å^3
• 极化表面积: 32.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.01
• 极化表面积: 32.51 Å^2