5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 407262
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C25H26FN3O5/c1-25(23(31)29(24(32)27-25)14-16-6-8-18(26)9-7-16)17-10-12-28(13-11-17)22(30)21-15-33-19-4-2-3-5-20(19)34-21/h2-9,17,21H,10-15H2,1H3,(H,27,32)
• InChIKey: STKRRAYJFVUXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.596018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3993142
• LogD (pH = 7.4): 2.3990443
• Log P: 2.3993177
• 摩尔折射率: 119.9723 cm^3
• 极化性: 46.4034 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.32
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4