3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 611633
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H28N4O4/c23-16(19-11-15-2-1-9-26-15)4-3-13-5-7-22(8-6-13)12-14-10-17(24)21-18(25)20-14/h10,13,15H,1-9,11-12H2,(H,19,23)(H2,20,21,24,25)
• InChIKey: SUUYVLRQKYOOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.69762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7974703
• LogD (pH = 7.4): -1.0543138
• Log P: -0.5629082
• 摩尔折射率: 97.5905 cm^3
• 极化性: 37.361782 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.88
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 7