1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 836448
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(CC(=O)N2CCC(Oc3c(Cl)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21ClN2O3/c1-12-15(13(2)24-20-12)11-18(22)21-9-7-14(8-10-21)23-17-6-4-3-5-16(17)19/h3-6,14H,7-11H2,1-2H3
• InChIKey: FCEXQOKJKPOELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 4-(2-chlorophenoxy)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2030888
• LogD (pH = 7.4): 2.2031357
• Log P: 2.2031364
• 摩尔折射率: 92.9534 cm^3
• 极化性: 35.40279 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.27
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4