N-(piperidin-4-ylmethyl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 457313
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NCC1CCNCC1)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC1CCNCC1
• InChI: InChI=1S/C17H24N2O3/c1-2-16(20)14-3-5-15(6-4-14)22-12-17(21)19-11-13-7-9-18-10-8-13/h3-6,13,18H,2,7-12H2,1H3,(H,19,21)
• InChIKey: NWIPSZRTKHWHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(piperidin-4-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• 别名: N-(piperidin-4-ylmethyl)-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.919107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1484323
• LogD (pH = 7.4): -1.4807813
• Log P: 1.0728337
• 摩尔折射率: 85.3288 cm^3
• 极化性: 33.31936 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7