3-(4-hydroxybenzamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase编号: 613590
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(c2c(NC(=O)c3ccc(cc3)O)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-13-4-2-3-11-23(13)18-10-7-15(19(21)25)12-17(18)22-20(26)14-5-8-16(24)9-6-14/h5-10,12-13,24H,2-4,11H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: MKLWZJMMLVKAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxybenzamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-(4-hydroxybenzamido)-4-(2-methylpiperidin-1-yl)benzamide
• 别名: 3-[(4-hydroxybenzoyl)amino]-4-(2-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.605037
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9858828
• LogD (pH = 7.4): 2.9610848
• Log P: 2.9871907
• 摩尔折射率: 103.6402 cm^3
• 极化性: 37.83498 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -3.81
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4