N-(1-cycloheptylpiperidin-3-yl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 853883
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NC1CN(C2CCCCCC2)CCC1)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O3/c1-19(2)17(25)21-18(26)23(19)13-16(24)20-14-8-7-11-22(12-14)15-9-5-3-4-6-10-15/h14-15H,3-13H2,1-2H3,(H,20,24)(H,21,25,26)
• InChIKey: PZUKDXQQGDUESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(5,5-dimethyl-2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.237885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9896016
• LogD (pH = 7.4): -0.71207565
• Log P: 1.0417565
• 摩尔折射率: 98.799 cm^3
• 极化性: 38.719208 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4