4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 488425
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)O)CN(C2CCN(c3c(c(ccc3)C)C)CC2)CCN1
• Canonical SMILES: OC(=O)C1NCCN(C1)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-4-3-5-17(14(13)2)20-9-6-15(7-10-20)21-11-8-19-16(12-21)18(22)23/h3-5,15-16,19H,6-12H2,1-2H3,(H,22,23)
• InChIKey: CYVPQQLJIFWLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1684877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41800955
• LogD (pH = 7.4): -0.3259489
• Log P: -0.32669172
• 摩尔折射率: 92.6054 cm^3
• 极化性: 35.517956 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.7
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3