N-ethyl-2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 430603
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)NCC)CCC2)CC1
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H32N4O2/c1-3-21-20(25)16-22-10-6-7-17(15-22)23-11-13-24(14-12-23)18-8-4-5-9-19(18)26-2/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,21,25)
• InChIKey: NIJZIOHBVIEULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• 别名: N-ethyl-2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.821956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.058073
• LogD (pH = 7.4): 0.73738927
• Log P: 1.5064718
• 摩尔折射率: 105.7823 cm^3
• 极化性: 40.73124 Å^3
• 极化表面积: 48.05 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: 1.96
• LOG S: -3.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6