1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 525453
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h3,9H,1,4-8,10H2,2H3,(H,22,23)(H,17,18,21)
• InChIKey: UJUXDVLDJOKVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.171101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3252821
• LogD (pH = 7.4): -3.037454
• Log P: 0.021384705
• 摩尔折射率: 83.5638 cm^3
• 极化性: 31.98581 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.05
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5