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

• ChemBase编号: 361891
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30FN3O3/c1-26(20-9-11-29(12-10-20)16-17-7-8-22(27)23(13-17)33-2)24(31)30(25(32)28-26)21-14-18-5-3-4-6-19(18)15-21/h3-8,13,20-21H,9-12,14-16H2,1-2H3,(H,28,32)
• InChIKey: OYTCPVSPYVGKOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.363185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3775506
• LogD (pH = 7.4): 3.123856
• Log P: 3.7278783
• 摩尔折射率: 124.3101 cm^3
• 极化性: 47.797188 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4