5-[(3-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 465008
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCNCC1)CC=C(C)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)CC=C(C)C)C1CCNCC1
• InChI: InChI=1S/C21H29N3O3/c1-15(2)9-12-24-19(25)21(23-20(24)26,17-7-10-22-11-8-17)14-16-5-4-6-18(13-16)27-3/h4-6,9,13,17,22H,7-8,10-12,14H2,1-3H3,(H,23,26)
• InChIKey: XLJZWXALFIXNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-(3-methylbut-2-en-1-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.583826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8386805
• LogD (pH = 7.4): -0.16871522
• Log P: 2.2263985
• 摩尔折射率: 105.5762 cm^3
• 极化性: 40.871555 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6