1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 546452
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cncn1C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-2-8-18(17(22)23)9-5-10-20(13-18)12-16-11-19-14-21(16)15-6-3-4-7-15/h2,11,14-15H,1,3-10,12-13H2,(H,22,23)
• InChIKey: RUGNLBPWTWYOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclopentylimidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4122941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20029955
• LogD (pH = 7.4): 0.011262401
• Log P: 0.010840566
• 摩尔折射率: 90.7179 cm^3
• 极化性: 35.020523 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6