N-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)carbamoyl)amino]-4-methylphenyl}acetamide

• ChemBase编号: 485932
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1C)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1cc(ccc1C)NC(=O)C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-5-6-18(21-16(2)25)13-19(15)22-20(26)23(3)14-17-7-9-24(10-8-17)11-12-27-4/h5-6,13,17H,7-12,14H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: IBXRSMZNWILURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5894377
• LogD (pH = 7.4): 0.07528025
• Log P: 1.516326
• 摩尔折射率: 110.6079 cm^3
• 极化性: 41.057076 Å^3
• 极化表面积: 73.91 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: 1.47
• LOG S: -3.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7