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

• ChemBase编号: 841077
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)22-20(26)21(27)25-10-6-7-17(15-25)23-11-13-24(14-12-23)18-8-4-5-9-19(18)28-3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,22,26)
• InChIKey: FAZAGXKSZVEPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.631552
• 摩尔折射率: 110.1826 cm^3
• 极化性: 42.262108 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.271977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1528643
• LogD (pH = 7.4): 1.4948927

Provided by Chembridge

• Log P: 1.28
• LOG S: -3.13
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1