3-{1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 697169
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O4/c1-9-11(14(22)18-15(23)17-9)7-13(21)19-6-2-3-10(8-19)4-5-12(16)20/h10H,2-8H2,1H3,(H2,16,20)(H2,17,18,22,23)
• InChIKey: VQYUQHXINWVYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5156554
• LogD (pH = 7.4): -1.5168823
• Log P: -1.5156394
• 摩尔折射率: 83.3307 cm^3
• 极化性: 31.607021 Å^3
• 极化表面积: 121.6 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: 4
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.55
• 极化表面积: 129.12 Å^2
• 可自由旋转的化学键: 5