4-chloro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}-N-methylbenzamide

• ChemBase编号: 755204
• 分子式: C18H27ClN4O3
• 平均质量: 382.88498
• 单一同位素质量: 382.17716842
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1Cl)C(=O)NC)C1CCN(CC1)C
• InChI: InChI=1S/C18H27ClN4O3/c1-20-17(24)13-4-5-15(19)16(12-13)21-18(25)23(10-11-26-3)14-6-8-22(2)9-7-14/h4-5,12,14H,6-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: HLPQYSPSMZMFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8380017
• LogD (pH = 7.4): -0.07703093
• Log P: 0.98295444
• 摩尔折射率: 104.6656 cm^3
• 极化性: 39.17285 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.06
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6