1-(1H-imidazol-4-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 494924
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(C(=O)O)(CN(Cc2nc[nH]c2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C13H19N3O2/c1-2-4-13(12(17)18)5-3-6-16(9-13)8-11-7-14-10-15-11/h2,7,10H,1,3-6,8-9H2,(H,14,15)(H,17,18)
• InChIKey: QZLPCHNTMVLOOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3670015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4426107
• LogD (pH = 7.4): -1.4508765
• Log P: -1.4341015
• 摩尔折射率: 69.0083 cm^3
• 极化性: 26.630873 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -3.71
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5