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

• ChemBase编号: 819904
• 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)c2c(C)cccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C27H28N4O3S/c1-19-6-2-3-9-23(19)24(32)30-14-10-20(11-15-30)27(21-7-4-13-28-18-21)25(33)31(26(34)29-27)16-12-22-8-5-17-35-22/h2-9,13,17-18,20H,10-12,14-16H2,1H3,(H,29,34)
• InChIKey: GFJCBAISLCQPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.726302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5188189
• LogD (pH = 7.4): 3.575098
• Log P: 3.5760832
• 摩尔折射率: 134.7284 cm^3
• 极化性: 51.254395 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: -7.05
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6