1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 497691
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N2O3/c1-12-4-6-13(7-5-12)15(18(2)3)16(20)19-10-8-14(9-11-19)17(21)22/h4-7,14-15H,8-11H2,1-3H3,(H,21,22)
• InChIKey: JFEVXUWNLZIHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)(4-methylphenyl)acetyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.156034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8082683
• LogD (pH = 7.4): -1.0313617
• Log P: -0.8066524
• 摩尔折射率: 85.4693 cm^3
• 极化性: 33.02439 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.31
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4