2-(4-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-2-(2,4-dimethylphenyl)acetic acid

• ChemBase编号: 486319
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCC(CC1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O)C)C
• InChI: InChI=1S/C20H33N3O2/c1-15-6-7-18(16(2)14-15)19(20(24)25)23-10-8-17(9-11-23)22(5)13-12-21(3)4/h6-7,14,17,19H,8-13H2,1-5H3,(H,24,25)
• InChIKey: SFJXMUPZUVYRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-2-(2,4-dimethylphenyl)acetic acid
• IUPAC传统名: (4-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)(2,4-dimethylphenyl)acetic acid
• 别名: {4-[[2-(dimethylamino)ethyl](methyl)amino]piperidin-1-yl}(2,4-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.870234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.239632
• LogD (pH = 7.4): -1.6093826
• Log P: -0.24656162
• 摩尔折射率: 103.9832 cm^3
• 极化性: 40.318645 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: 3.1
• LOG S: -6.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7