N-[2-(4-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 543431
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(C1N(C)CCCC1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CC1CCCCN1C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C16H24N2O2/c1-18-11-3-2-4-14(18)12-16(20)17-10-9-13-5-7-15(19)8-6-13/h5-8,14,19H,2-4,9-12H2,1H3,(H,17,20)
• InChIKey: PLRMAQQWPOZBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.786881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4281646
• LogD (pH = 7.4): -0.102341615
• Log P: 1.2448272
• 摩尔折射率: 80.6517 cm^3
• 极化性: 31.352032 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5