3-(4-chlorophenyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidine

• ChemBase编号: 345230
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: c1(c(onc1C)C)CCN1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H23ClN2O/c1-13-18(14(2)22-20-13)9-11-21-10-3-4-16(12-21)15-5-7-17(19)8-6-15/h5-8,16H,3-4,9-12H2,1-2H3
• InChIKey: WMGVBQPNJUDNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidine
• 别名: 3-(4-chlorophenyl)-1-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.64640194
• LogD (pH = 7.4): 2.2354937
• Log P: 3.8519683
• 摩尔折射率: 92.0523 cm^3
• 极化性: 34.81926 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.55
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4