N-(2-chlorophenyl)-3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 770532
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(onc(c1)CC)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-2-16-13-17(26-23-16)14-24-11-9-15(10-12-24)7-8-20(25)22-19-6-4-3-5-18(19)21/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,25)
• InChIKey: JDEZFPYBTBBVMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.120502
• LogD (pH = 7.4): 2.8945255
• Log P: 3.7757225
• 摩尔折射率: 105.7787 cm^3
• 极化性: 39.959526 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7