5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 331440
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C21H28N4O4/c1-5-21(19(27)25(13-14(2)3)20(28)23-21)15-8-11-24(12-9-15)18(26)16-7-6-10-22-17(16)29-4/h6-7,10,15H,2,5,8-9,11-13H2,1,3-4H3,(H,23,28)
• InChIKey: FUDXEJDZKFBETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.0412655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7028357
• LogD (pH = 7.4): 1.702802
• Log P: 1.7029008
• 摩尔折射率: 108.2007 cm^3
• 极化性: 41.335587 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.74
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4