2-(2,5-dioxoimidazolidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 863455
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CN1C(=O)CNC1=O)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O3/c1-20-8-4-14(5-9-20)21(11-13-2-6-18-7-3-13)16(24)12-22-15(23)10-19-17(22)25/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,19,25)
• InChIKey: FHATTYFNAPSSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.973038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.521009
• LogD (pH = 7.4): -2.6619
• Log P: -1.5745448
• 摩尔折射率: 91.5498 cm^3
• 极化性: 35.27033 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -0.76
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5