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

• ChemBase编号: 699070
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1C(=O)C(NC1=O)(Cc1cc(OC)ccc1)C1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1cccc(c1)OC)\C
• InChI: InChI=1S/C21H29N3O3/c1-4-15(2)14-24-10-8-17(9-11-24)21(19(25)22-20(26)23-21)13-16-6-5-7-18(12-16)27-3/h4-7,12,17H,8-11,13-14H2,1-3H3,(H2,22,23,25,26)/b15-4+
• InChIKey: NMOOORDYFWPXNJ-SYZQJQIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.212543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5281716
• LogD (pH = 7.4): 1.1550331
• Log P: 2.3035538
• 摩尔折射率: 105.9742 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: 3.42
• LOG S: -4.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6