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

• ChemBase编号: 830915
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)C(=O)NCC)C1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O3/c1-5-21-19(25)17-7-6-8-18(15(17)2)22-20(26)24(13-14-27-4)16-9-11-23(3)12-10-16/h6-8,16H,5,9-14H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: UBBLPNUQIRIGEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5718192
• LogD (pH = 7.4): 0.18916386
• Log P: 1.2491391
• 摩尔折射率: 109.6506 cm^3
• 极化性: 40.85457 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: 1.57
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7