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

• ChemBase编号: 389995
• 分子式: C25H29F2N3O4
• 平均质量: 473.5122664
• 单一同位素质量: 473.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)F)F)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H29F2N3O4/c1-25(18-7-9-29(10-8-18)14-16-11-19(26)13-20(27)12-16)23(31)30(24(32)28-25)15-17-5-4-6-21(33-2)22(17)34-3/h4-6,11-13,18H,7-10,14-15H2,1-3H3,(H,28,32)
• InChIKey: DSKCIUQQKBMUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.78008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3062124
• LogD (pH = 7.4): 2.9544015
• Log P: 3.324592
• 摩尔折射率: 123.2549 cm^3
• 极化性: 47.09971 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.53
• LOG S: -5.37
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5