5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 651733
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)CCc1sccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C27H28N4O3S/c1-19-5-2-6-20(17-19)24(32)30-13-9-21(10-14-30)27(22-7-3-12-28-18-22)25(33)31(26(34)29-27)15-11-23-8-4-16-35-23/h2-8,12,16-18,21H,9-11,13-15H2,1H3,(H,29,34)
• InChIKey: NGMJQUPZEGRATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-methylbenzoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.625972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5188181
• LogD (pH = 7.4): 3.5750453
• Log P: 3.5760832
• 摩尔折射率: 134.7284 cm^3
• 极化性: 51.253513 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.28
• LOG S: -7.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6