N-ethyl-2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]acetamide

• ChemBase编号: 529909
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: N1(CC(CO)(CCC1)CC)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C12H24N2O2/c1-3-12(10-15)6-5-7-14(9-12)8-11(16)13-4-2/h15H,3-10H2,1-2H3,(H,13,16)
• InChIKey: HBGCLRRIESACFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]acetamide
• 别名: N-ethyl-2-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.020913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0721803
• LogD (pH = 7.4): -0.3428072
• Log P: 0.1988315
• 摩尔折射率: 64.9276 cm^3
• 极化性: 25.45923 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: 1.1
• LOG S: -1.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5