2-methoxy-N-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 731452
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1)N(CCN1C(C)CCCC1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C19H30N4O3/c1-15-7-4-5-10-23(15)12-11-22(2)19(25)21-17-9-6-8-16(13-17)20-18(24)14-26-3/h6,8-9,13,15H,4-5,7,10-12,14H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: CLQSTGJPDLWTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4149702
• LogD (pH = 7.4): 0.25948176
• Log P: 1.6739373
• 摩尔折射率: 105.2874 cm^3
• 极化性: 39.294075 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: 2.14
• LOG S: -3.67
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7