5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 369010
• 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)CC2CC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)CC1CC1)C
• InChI: InChI=1S/C24H34N4O3/c1-17(2)8-11-24(19-9-13-27(14-10-19)21(29)15-18-6-7-18)22(30)28(23(31)26-24)16-20-5-3-4-12-25-20/h3-5,12,17-19H,6-11,13-16H2,1-2H3,(H,26,31)
• InChIKey: VVCYSAGGDZWRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopropylacetyl)-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): 2.370743
• LogD (pH = 7.4): 2.3875744
• Log P: 2.387828
• 摩尔折射率: 117.1241 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7