1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 765793
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C(=O)O)(CN(Cc2cnc(N(C)C)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-19(2)15-6-5-14(11-18-15)12-20-9-4-7-17(13-20,16(21)22)8-10-23-3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: ZWXXOQUTKKMUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.235856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91962945
• LogD (pH = 7.4): -0.9006397
• Log P: -0.8971463
• 摩尔折射率: 91.1957 cm^3
• 极化性: 34.67471 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.64
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7