1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 365529
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)c2occc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1cnc(nc1)c1ccco1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-15(2)6-8-20(19(24)25)7-4-9-23(14-20)13-16-11-21-18(22-12-16)17-5-3-10-26-17/h3,5-6,10-12H,4,7-9,13-14H2,1-2H3,(H,24,25)
• InChIKey: FLRNVURTHRNTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4978096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44745442
• LogD (pH = 7.4): 0.44277158
• Log P: 0.4495925
• 摩尔折射率: 110.9975 cm^3
• 极化性: 38.85677 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.48
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6