2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-2-(4-phenoxyphenyl)acetic acid

• ChemBase编号: 700202
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(C(=O)O)c2ccc(Oc3ccccc3)cc2)CCN(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCN(CC1)C(c1ccc(cc1)Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H29N3O3/c1-23(2)12-13-24-14-16-25(17-15-24)21(22(26)27)18-8-10-20(11-9-18)28-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,26,27)
• InChIKey: SRKCPFKUDHJYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-2-(4-phenoxyphenyl)acetic acid
• IUPAC传统名: {4-[2-(dimethylamino)ethyl]piperazin-1-yl}(4-phenoxyphenyl)acetic acid
• 别名: {4-[2-(dimethylamino)ethyl]piperazin-1-yl}(4-phenoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.140635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3734252
• LogD (pH = 7.4): -0.6002097
• Log P: 0.03281932
• 摩尔折射率: 110.7406 cm^3
• 极化性: 43.430695 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8