3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase编号: 619514
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)Nc1cc(ccc1N1CCCC(C1)C)C(=O)N
• InChI: InChI=1S/C21H25N3O4/c1-13-5-4-10-24(12-13)17-9-8-14(20(22)26)11-16(17)23-21(27)15-6-3-7-18(28-2)19(15)25/h3,6-9,11,13,25H,4-5,10,12H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: GQXXGDJAUOOXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-2-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.473989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7759664
• LogD (pH = 7.4): 2.7430391
• Log P: 2.7779171
• 摩尔折射率: 110.1562 cm^3
• 极化性: 40.36984 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.81
• LOG S: -5.25
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5