3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 351785
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OC)ccc2)O)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O4/c1-26(20-10-12-28(13-11-20)16-19-8-5-9-22(33-2)23(19)30)24(31)29(25(32)27-26)21-14-17-6-3-4-7-18(17)15-21/h3-9,20-21,30H,10-16H2,1-2H3,(H,27,32)
• InChIKey: AVSQNMAJEFACDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.108080335
• LogD (pH = 7.4): 1.710185
• Log P: 2.7018256
• 摩尔折射率: 126.0746 cm^3
• 极化性: 48.740417 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.584773
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.69
• LOG S: -5.29
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5