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

• ChemBase编号: 400691
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-5-22(20(26)25(14-16(2)3)21(27)23-22)18-9-11-24(12-10-18)15-17-7-6-8-19(13-17)28-4/h6-8,13,18H,2,5,9-12,14-15H2,1,3-4H3,(H,23,27)
• InChIKey: QRZBRIVCMWPAPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5497465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1557692
• LogD (pH = 7.4): 1.9177643
• Log P: 2.96952
• 摩尔折射率: 109.715 cm^3
• 极化性: 42.71054 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5