2-{4-[3-(dimethylamino)propyl]piperazin-1-yl}-2-(2,4-dimethylphenyl)acetic acid

• ChemBase编号: 845102
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCN(CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-7-17(16(2)14-15)18(19(23)24)22-12-10-21(11-13-22)9-5-8-20(3)4/h6-7,14,18H,5,8-13H2,1-4H3,(H,23,24)
• InChIKey: URDUMJUNVRKFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(dimethylamino)propyl]piperazin-1-yl}-2-(2,4-dimethylphenyl)acetic acid
• IUPAC传统名: {4-[3-(dimethylamino)propyl]piperazin-1-yl}(2,4-dimethylphenyl)acetic acid
• 别名: {4-[3-(dimethylamino)propyl]piperazin-1-yl}(2,4-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.1002026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3070936
• LogD (pH = 7.4): -1.66499
• Log P: -0.44646138
• 摩尔折射率: 99.4476 cm^3
• 极化性: 38.474895 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7