N-methyl-2-[4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-1-yl]acetamide

• ChemBase编号: 680697
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(CC(=O)NC)CCN(Cc2ccc(cc2)OCCN2CCOCC2)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-21-20(25)17-24-8-6-23(7-9-24)16-18-2-4-19(5-3-18)27-15-12-22-10-13-26-14-11-22/h2-5H,6-17H2,1H3,(H,21,25)
• InChIKey: MUUJGFOTATZVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-1-yl]acetamide
• 别名: N-methyl-2-{4-[4-(2-morpholin-4-ylethoxy)benzyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.729231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7363913
• LogD (pH = 7.4): -0.050884146
• Log P: 0.29895172
• 摩尔折射率: 107.0111 cm^3
• 极化性: 41.806103 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.18
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8