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

• ChemBase编号: 690597
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O5/c22-15(8-14-9-19-18(26)20-16(14)23)21-6-2-5-13(10-21)11-3-1-4-12(7-11)17(24)25/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,24,25)(H2,19,20,23,26)
• InChIKey: QZUDZFFXGZAPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(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: 4.0409617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1585042
• LogD (pH = 7.4): -2.8256655
• Log P: 0.31172174
• 摩尔折射率: 92.1732 cm^3
• 极化性: 34.93582 Å^3
• 极化表面积: 115.81 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: 3
• Log P: 1.61
• LOG S: -3.18
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 4