1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 405729
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2c(ncc2)CC)CCC1)CC=C(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-4-16-20-10-13-21(16)12-7-17(23)22-11-5-8-19(14-22,18(24)25)9-6-15(2)3/h6,10,13H,4-5,7-9,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: QQFGJJXKJVOWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2547364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97038597
• LogD (pH = 7.4): 0.56740826
• Log P: 0.94316906
• 摩尔折射率: 97.3072 cm^3
• 极化性: 37.29245 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7