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

• ChemBase编号: 386423
• 分子式: C26H32FN3O5
• 平均质量: 485.5477832
• 单一同位素质量: 485.23259936
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)OC)F)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC)F
• InChI: InChI=1S/C26H32FN3O5/c1-26(19-10-12-29(13-11-19)15-18-14-20(33-2)8-9-21(18)27)24(31)30(25(32)28-26)16-17-6-5-7-22(34-3)23(17)35-4/h5-9,14,19H,10-13,15-16H2,1-4H3,(H,28,32)
• InChIKey: VGWNELRKRGLSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.683272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8588148
• LogD (pH = 7.4): 2.559032
• Log P: 3.024219
• 摩尔折射率: 129.5017 cm^3
• 极化性: 49.918404 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.72
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5