5-ethyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 351802
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(ccc2)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H31N3O2/c1-5-22(20(26)25(14-16(2)3)21(27)23-22)19-9-11-24(12-10-19)15-18-8-6-7-17(4)13-18/h6-8,13,19H,2,5,9-12,14-15H2,1,3-4H3,(H,23,27)
• InChIKey: MPPMKAHTIIDRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.738269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5238759
• LogD (pH = 7.4): 2.1818206
• Log P: 3.6406126
• 摩尔折射率: 108.293 cm^3
• 极化性: 41.95963 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5