3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

• ChemBase编号: 317697
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(CNCC1)(C)C)Cc1cc(C(=O)Nc2ccc(cc2)CCO)ccc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1cccc(c1)CN1CCNCC1(C)C
• InChI: InChI=1S/C22H29N3O2/c1-22(2)16-23-11-12-25(22)15-18-4-3-5-19(14-18)21(27)24-20-8-6-17(7-9-20)10-13-26/h3-9,14,23,26H,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: VCYUIIWDGUIMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• IUPAC传统名: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• 别名: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.198553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5235044
• LogD (pH = 7.4): 0.61801463
• Log P: 2.689062
• 摩尔折射率: 111.5175 cm^3
• 极化性: 42.381653 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6