N-{3-[({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylacetamide

• ChemBase编号: 750427
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N(CC1CN(CCC1)CCOC)C)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)Nc1cccc(c1)N(C(=O)C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-16(25)23(3)19-9-5-8-18(13-19)21-20(26)22(2)14-17-7-6-10-24(15-17)11-12-27-4/h5,8-9,13,17H,6-7,10-12,14-15H2,1-4H3,(H,21,26)
• InChIKey: KEODKBDBHVSKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1872957
• LogD (pH = 7.4): -0.5167493
• Log P: 0.9085273
• 摩尔折射率: 108.5838 cm^3
• 极化性: 41.13238 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7