3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 344050
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3ncccc3cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C28H30N4O2/c1-28(26(33)32(27(34)30-28)24-16-21-5-2-3-6-22(21)17-24)23-10-13-31(14-11-23)18-19-8-9-20-7-4-12-29-25(20)15-19/h2-9,12,15,23-24H,10-11,13-14,16-18H2,1H3,(H,30,34)
• InChIKey: PFVBUHPELJCORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(7-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.721775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8514448
• LogD (pH = 7.4): 2.5476649
• Log P: 3.9005022
• 摩尔折射率: 131.5518 cm^3
• 极化性: 52.249493 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.36
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4