5-benzyl-3-[2-(pyridin-2-yl)ethyl]-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 608900
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nccs2)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(Cc1ccccc1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C26H29N5O2S/c32-24-26(18-20-6-2-1-3-7-20,21-9-14-30(15-10-21)19-23-28-13-17-34-23)29-25(33)31(24)16-11-22-8-4-5-12-27-22/h1-8,12-13,17,21H,9-11,14-16,18-19H2,(H,29,33)
• InChIKey: YDDQGGLCDDHJIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.088609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1614449
• LogD (pH = 7.4): 2.6548712
• Log P: 2.8436286
• 摩尔折射率: 131.0704 cm^3
• 极化性: 50.980984 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.78
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8