3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-3-carboxylic acid

• ChemBase编号: 503048
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)O)(CN(CCCn2c(ncc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCCn1ccnc1C)C(=O)O
• InChI: InChI=1S/C16H27N3O3/c1-14-17-7-11-19(14)10-4-9-18-8-3-5-16(13-18,15(20)21)6-12-22-2/h7,11H,3-6,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: HUYDVCPDHDOKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(2-methylimidazol-1-yl)propyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3944635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9518373
• LogD (pH = 7.4): -2.1205137
• Log P: -2.0252893
• 摩尔折射率: 85.2445 cm^3
• 极化性: 32.946896 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.13
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8