5-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 477082
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C23H25N3O2/c1-23(21(27)24-22(28)25-23)18-8-10-26(11-9-18)14-15-6-7-20-17(12-15)13-16-4-2-3-5-19(16)20/h2-7,12,18H,8-11,13-14H2,1H3,(H2,24,25,27,28)
• InChIKey: MTWMWPGNRQFNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.212451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.022192173
• LogD (pH = 7.4): 1.6569375
• Log P: 2.9250689
• 摩尔折射率: 109.2018 cm^3
• 极化性: 43.219395 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3