4-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 636242
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N3O5/c1-21-17(24)15(10-20-19(21)27)9-16(23)22-8-2-3-14(11-22)12-4-6-13(7-5-12)18(25)26/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,20,27)(H,25,26)
• InChIKey: JSNJDMZGYOPJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90963125
• LogD (pH = 7.4): -2.5841322
• Log P: 0.5353978
• 摩尔折射率: 97.0699 cm^3
• 极化性: 36.764084 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4