3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 338835
• 分子式: C26H30FN3O5
• 平均质量: 483.5319032
• 单一同位素质量: 483.2169493
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)OC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30FN3O5/c1-3-26(19-8-10-29(11-9-19)14-17-4-6-20(27)22(12-17)33-2)24(31)30(25(32)28-26)15-18-5-7-21-23(13-18)35-16-34-21/h4-7,12-13,19H,3,8-11,14-16H2,1-2H3,(H,28,32)
• InChIKey: VXESAVCAOZKAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.987775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1572247
• LogD (pH = 7.4): 2.899077
• Log P: 3.4853175
• 摩尔折射率: 126.8662 cm^3
• 极化性: 49.198322 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.23
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5