2-methoxy-N-(3-{[(1-phenylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 655198
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-15-20(26)22-17-6-5-7-18(14-17)24-21(27)23-16-10-12-25(13-11-16)19-8-3-2-4-9-19/h2-9,14,16H,10-13,15H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: BUDPIMMPUJDVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{[(1-phenylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(3-{[(1-phenylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-methoxy-N-[3-({[(1-phenylpiperidin-4-yl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.655566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8706791
• LogD (pH = 7.4): 2.0791724
• Log P: 2.0826018
• 摩尔折射率: 111.7604 cm^3
• 极化性: 41.13368 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6