5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 684602
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2C)C)C)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C31H36N4O2/c1-22-16-24(3)27(17-23(22)2)21-34-14-11-28(12-15-34)31(18-25-8-5-4-6-9-25)29(36)35(30(37)33-31)20-26-10-7-13-32-19-26/h4-10,13,16-17,19,28H,11-12,14-15,18,20-21H2,1-3H3,(H,33,37)
• InChIKey: LCJDSLCKRUCDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-(pyridin-3-ylmethyl)-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-3-(3-pyridinylmethyl)-5-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.422563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.009419
• LogD (pH = 7.4): 3.6189516
• Log P: 5.333449
• 摩尔折射率: 147.4814 cm^3
• 极化性: 56.660374 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7