3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase编号: 414469
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2c(NC(=O)CCc3c(O)cccc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)CCc1ccccc1O
• InChI: InChI=1S/C22H27N3O3/c1-15-6-4-5-13-25(15)19-11-9-17(22(23)28)14-18(19)24-21(27)12-10-16-7-2-3-8-20(16)26/h2-3,7-9,11,14-15,26H,4-6,10,12-13H2,1H3,(H2,23,28)(H,24,27)
• InChIKey: NIMHFUVYKMGSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide
• 别名: 3-{[3-(2-hydroxyphenyl)propanoyl]amino}-4-(2-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.365851
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4108264
• LogD (pH = 7.4): 3.4072664
• Log P: 3.4119246
• 摩尔折射率: 112.2926 cm^3
• 极化性: 41.538483 Å^3
• 极化表面积: 95.66 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: 3.28
• LOG S: -4.21
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6