5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 517529
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H32FN3O5/c1-34-12-11-31-25(32)27(29-26(31)33,17-19-3-2-4-22(28)15-19)21-7-9-30(10-8-21)18-20-5-6-23-24(16-20)36-14-13-35-23/h2-6,15-16,21H,7-14,17-18H2,1H3,(H,29,33)
• InChIKey: HUXXSCJMBJWNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.700213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31208983
• LogD (pH = 7.4): 2.0848484
• Log P: 2.8952432
• 摩尔折射率: 132.1194 cm^3
• 极化性: 51.052013 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: 2.42
• LOG S: -4.47
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7