2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 819129
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CCC(CC(=O)NCC(c2cc(OC)ccc2)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccc(c1)OC)O
• InChI: InChI=1S/C18H28N2O3/c1-3-20-9-7-14(8-10-20)11-18(22)19-13-17(21)15-5-4-6-16(12-15)23-2/h4-6,12,14,17,21H,3,7-11,13H2,1-2H3,(H,19,22)
• InChIKey: ZFRAEZNFEPIFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.034529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0625176
• LogD (pH = 7.4): -0.49226248
• Log P: 1.1618899
• 摩尔折射率: 91.4509 cm^3
• 极化性: 35.722008 Å^3
• 极化表面积: 61.8 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: 1.51
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7