N-ethyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 711980
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(C1CN(CC(=O)NCC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-20-18(22)13-21-10-6-8-16(12-21)19(23)15-7-5-9-17(11-15)24-14(2)3/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H,20,22)
• InChIKey: JLPUSJZDWODVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide
• 别名: N-ethyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.1351185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78207666
• LogD (pH = 7.4): 1.9554044
• Log P: 2.040663
• 摩尔折射率: 95.2158 cm^3
• 极化性: 37.001144 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7