2-(2,5-dioxoimidazolidin-1-yl)-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 775129
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCc1ncccc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)CN1C(=O)CNC1=O)CCc1ccccn1
• InChI: InChI=1S/C19H27N5O3/c1-2-22-10-7-16(8-11-22)23(12-6-15-5-3-4-9-20-15)18(26)14-24-17(25)13-21-19(24)27/h3-5,9,16H,2,6-8,10-14H2,1H3,(H,21,27)
• InChIKey: UMHYWVAWFWNPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(1-ethyl-4-piperidinyl)-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.951569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9737625
• LogD (pH = 7.4): -2.2272599
• Log P: -0.8992522
• 摩尔折射率: 100.4756 cm^3
• 极化性: 38.940212 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -0.28
• LOG S: -1.69
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7