5-benzyl-5-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 669268
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(n(c4c3cccc4)CC)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O2/c1-2-34-26-11-7-6-10-24(26)25-18-22(12-13-27(25)34)20-33-16-14-23(15-17-33)30(28(35)31-29(36)32-30)19-21-8-4-3-5-9-21/h3-13,18,23H,2,14-17,19-20H2,1H3,(H2,31,32,35,36)
• InChIKey: SHVLOFYJTOYIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.234624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5738729
• LogD (pH = 7.4): 3.1784737
• Log P: 4.492068
• 摩尔折射率: 142.0649 cm^3
• 极化性: 57.201916 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.04
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5