2-(1-ethylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 617892
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N2O3/c1-3-20-10-8-14(9-11-20)12-18(23)19(2)13-17(22)15-4-6-16(21)7-5-15/h4-7,14,21H,3,8-13H2,1-2H3
• InChIKey: VHTPXXMZFNFKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.6361365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3302011
• LogD (pH = 7.4): 0.28655013
• Log P: 0.4848519
• 摩尔折射率: 91.1919 cm^3
• 极化性: 35.087894 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.56
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6