4-(3-chlorophenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidine

• ChemBase编号: 754498
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: n1oc(cc1C)CCN1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)CCc1onc(c1)C
• InChI: InChI=1S/C17H21ClN2O2/c1-13-11-17(22-19-13)7-10-20-8-5-15(6-9-20)21-16-4-2-3-14(18)12-16/h2-4,11-12,15H,5-10H2,1H3
• InChIKey: IUCUWUOKCGSHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0432908
• LogD (pH = 7.4): 1.8170272
• Log P: 2.646775
• 摩尔折射率: 88.1661 cm^3
• 极化性: 33.82902 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5