5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 328859
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2CCC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C24H34N4O3/c1-17(2)9-12-24(19-10-14-27(15-11-19)21(29)18-6-5-7-18)22(30)28(23(31)26-24)16-20-8-3-4-13-25-20/h3-4,8,13,17-19H,5-7,9-12,14-16H2,1-2H3,(H,26,31)
• InChIKey: ZCSCWWKGUNMBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclobutylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.500535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.62671
• LogD (pH = 7.4): 2.6435416
• Log P: 2.6437953
• 摩尔折射率: 117.15 cm^3
• 极化性: 45.87036 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6