2-(3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 705303
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CC(=O)N)C1CCN(CC1)C
• InChI: InChI=1S/C18H28N4O3/c1-21-8-6-16(7-9-21)22(10-11-25-2)18(24)20-15-5-3-4-14(12-15)13-17(19)23/h3-5,12,16H,6-11,13H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: ZENFRHATFZZFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-(3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-[3-({[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.31464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.685559
• LogD (pH = 7.4): -0.92457604
• Log P: 0.13539907
• 摩尔折射率: 99.0155 cm^3
• 极化性: 37.465393 Å^3
• 极化表面积: 87.9 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: 2
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7