N-{2-methoxy-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}benzamide

• ChemBase编号: 557501
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(CC(=O)Nc2cc(NC(=O)c3ccccc3)c(cc2)OC)C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)CN1CCCCC1C
• InChI: InChI=1S/C22H27N3O3/c1-16-8-6-7-13-25(16)15-21(26)23-18-11-12-20(28-2)19(14-18)24-22(27)17-9-4-3-5-10-17/h3-5,9-12,14,16H,6-8,13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VCZVRKAOJOPOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}benzamide
• IUPAC传统名: N-{2-methoxy-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}benzamide
• 别名: N-(2-methoxy-5-{[(2-methylpiperidin-1-yl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.2620535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.341881
• LogD (pH = 7.4): 2.9664998
• Log P: 3.3036094
• 摩尔折射率: 112.9075 cm^3
• 极化性: 42.179256 Å^3
• 极化表面积: 70.67 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: 3.07
• LOG S: -4.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6