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

• ChemBase编号: 692491
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(C(=O)O)(CN(C(=O)Cn2c(ncc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cn1ccnc1C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-3-5-15(14(20)21)6-4-8-18(11-15)13(19)10-17-9-7-16-12(17)2/h3,7,9H,1,4-6,8,10-11H2,2H3,(H,20,21)
• InChIKey: DUUJANMGYNGSRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.300919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59481
• LogD (pH = 7.4): -0.965859
• Log P: -0.62093735
• 摩尔折射率: 78.0254 cm^3
• 极化性: 29.951693 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.82
• LOG S: -2.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5