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

• ChemBase编号: 335015
• 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(Cc2ccc(cc2)CC)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C31H36N4O2/c1-2-24-11-13-26(14-12-24)23-34-19-15-27(16-20-34)31(22-25-8-4-3-5-9-25)29(36)35(30(37)33-31)21-17-28-10-6-7-18-32-28/h3-14,18,27H,2,15-17,19-23H2,1H3,(H,33,37)
• InChIKey: QILSDBPZOSCUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(4-ethylbenzyl)-4-piperidinyl]-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.4896345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9688171
• LogD (pH = 7.4): 3.70318
• Log P: 5.0696597
• 摩尔折射率: 146.1772 cm^3
• 极化性: 56.81953 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8