2-(4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid

• ChemBase编号: 752542
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(cc(c2ccc(CC(=O)O)cc2)ccc1)C(N(C)C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H21NO2/c1-13(19(2)3)16-5-4-6-17(12-16)15-9-7-14(8-10-15)11-18(20)21/h4-10,12-13H,11H2,1-3H3,(H,20,21)
• InChIKey: LFYRYQAFGPSCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid
• IUPAC传统名: (4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid
• 别名: {3'-[1-(dimethylamino)ethyl]-4-biphenylyl}acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1888623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86957586
• LogD (pH = 7.4): 0.88291234
• Log P: 0.88475657
• 摩尔折射率: 85.4633 cm^3
• 极化性: 34.413593 Å^3
• 极化表面积: 40.54 Å^2