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

• ChemBase编号: 368759
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)O)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H31N3O4/c1-5-22(20(27)25(13-15(2)3)21(28)23-22)17-8-10-24(11-9-17)14-16-6-7-18(26)19(12-16)29-4/h6-7,12,17,26H,2,5,8-11,13-14H2,1,3-4H3,(H,23,28)
• InChIKey: MMMXDPTYWMMSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07243719
• LogD (pH = 7.4): 1.8444511
• Log P: 2.5584714
• 摩尔折射率: 111.6959 cm^3
• 极化性: 43.325363 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.52
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5