6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 638970
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: O=c1cc(CN2CCC(C(C2)(C)C)(O)CN2CCOCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H28N4O4/c1-16(2)11-21(10-13-9-14(22)19-15(23)18-13)4-3-17(16,24)12-20-5-7-25-8-6-20/h9,24H,3-8,10-12H2,1-2H3,(H2,18,19,22,23)
• InChIKey: UENPNAZXIYQKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.7014675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0524015
• LogD (pH = 7.4): -1.9089199
• Log P: -1.1142076
• 摩尔折射率: 94.5257 cm^3
• 极化性: 36.446857 Å^3
• 极化表面积: 94.14 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: 6
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.24
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 4