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

• ChemBase编号: 624416
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CN(C)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O4/c1-13-6-4-5-7-14(13)23-17(16(21)22)8-10-19(11-9-17)15(20)12-18(2)3/h4-7H,8-12H2,1-3H3,(H,21,22)
• InChIKey: ZDBYUCROLOCPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(N,N-dimethylglycyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6688097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5263666
• LogD (pH = 7.4): -1.7234046
• Log P: -1.530544
• 摩尔折射率: 86.8381 cm^3
• 极化性: 33.72486 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5