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

• ChemBase编号: 327230
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O5/c1-4-22(20(27)25(12-14(2)3)21(28)23-22)16-7-9-24(10-8-16)19(26)15-5-6-17-18(11-15)30-13-29-17/h5-6,11,16H,2,4,7-10,12-13H2,1,3H3,(H,23,28)
• InChIKey: XTGHLRHMUOREAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.148558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1070192
• LogD (pH = 7.4): 2.1069438
• Log P: 2.1070204
• 摩尔折射率: 109.3478 cm^3
• 极化性: 42.183598 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.24
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4