5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 352165
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(occ2)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C24H30N4O4/c1-3-11-24(18-7-13-27(14-8-18)21(29)20-10-16-32-17(20)2)22(30)28(23(31)26-24)15-9-19-6-4-5-12-25-19/h4-6,10,12,16,18H,3,7-9,11,13-15H2,1-2H3,(H,26,31)
• InChIKey: NCCXMOIMEBGKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2-methyl-3-furoyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0749056
• LogD (pH = 7.4): 2.118163
• Log P: 2.1188366
• 摩尔折射率: 119.0332 cm^3
• 极化性: 45.434433 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.079989
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.63
• LOG S: -5.49
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5