2-(1-ethylpiperidin-4-yl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]acetamide

• ChemBase编号: 553019
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(CCC(CC(=O)NCC(c2cc(F)ccc2)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C17H25FN2O2/c1-2-20-8-6-13(7-9-20)10-17(22)19-12-16(21)14-4-3-5-15(18)11-14/h3-5,11,13,16,21H,2,6-10,12H2,1H3,(H,19,22)
• InChIKey: UGIZWTHODXTUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7621443
• LogD (pH = 7.4): -0.19188929
• Log P: 1.4622631
• 摩尔折射率: 85.2041 cm^3
• 极化性: 32.868855 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6