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

• ChemBase编号: 772995
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1cccnc1)C1CCNCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)5-8-19(16-6-10-20-11-7-16)17(24)23(18(25)22-19)13-15-4-3-9-21-12-15/h3-4,9,12,14,16,20H,5-8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: YNULWICAOATCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.558535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5648344
• LogD (pH = 7.4): -0.8241413
• Log P: 1.5651441
• 摩尔折射率: 96.1061 cm^3
• 极化性: 37.696625 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.24
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6