1-methyl-4-[1-(2-methylphenyl)piperidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 534902
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(CN(C2CCN(c3c(C)cccc3)CC2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H27N3O2/c1-14-5-3-4-6-16(14)20-9-7-15(8-10-20)21-12-11-19(2)17(13-21)18(22)23/h3-6,15,17H,7-13H2,1-2H3,(H,22,23)
• InChIKey: KGRGIFMZSQHQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.75937843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6187134
• LogD (pH = 7.4): -0.5752854
• Log P: -0.5729577
• 摩尔折射率: 92.8589 cm^3
• 极化性: 35.595436 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.59
• LOG S: -4.94
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3