2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 632231
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NC1CN(CCCc2ccccc2)CCC1)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O3/c1-21(2)19(27)23-20(28)25(21)15-18(26)22-17-11-7-13-24(14-17)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H,22,26)(H,23,27,28)
• InChIKey: CQAVDDARQUNSQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.9
• LOG S: -3.64
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.3717194
• LogD (pH = 7.4): 0.3490577
• Log P: 1.4247311
• 摩尔折射率: 107.1524 cm^3
• 极化性: 41.581406 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.157996
• 质子受体: 4
• 质子供体: 2