3-(cyclopropylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 425141
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CC1CC1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CC1CC1)C1CCNCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)5-8-17(14-6-9-18-10-7-14)15(21)20(16(22)19-17)11-13-3-4-13/h12-14,18H,3-11H2,1-2H3,(H,19,22)
• InChIKey: GGEBNNSYWVFKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.919473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2193303
• LogD (pH = 7.4): -0.54942036
• Log P: 1.9015504
• 摩尔折射率: 85.5924 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6