1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 836494
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CCCC)CCC1)CC=C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-3-5-7-15-18-11-14(19-15)12-20-10-6-9-17(13-20,8-4-2)16(21)22/h4,11H,2-3,5-10,12-13H2,1H3,(H,18,19)(H,21,22)
• InChIKey: PYAKIJAKCVGJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3985772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23670359
• LogD (pH = 7.4): 0.25214368
• Log P: 0.26517886
• 摩尔折射率: 87.2779 cm^3
• 极化性: 33.910183 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8