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

• ChemBase编号: 780729
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(cc(C(=O)O)ccc1C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cc(ccc1C)C(=O)O)C)C
• InChI: InChI=1S/C18H21NO2/c1-12-8-9-16(18(20)21)11-17(12)15-7-5-6-14(10-15)13(2)19(3)4/h5-11,13H,1-4H3,(H,20,21)
• InChIKey: SXOOKOKCJGQEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-4-methylbenzoic acid
• IUPAC传统名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-4-methylbenzoic acid
• 别名: 3'-[1-(dimethylamino)ethyl]-6-methylbiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1929536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4027019
• LogD (pH = 7.4): 1.4162002
• Log P: 1.4180377
• 摩尔折射率: 86.4531 cm^3
• 极化性: 34.307495 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4