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

• ChemBase编号: 679020
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C1CCSC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(Cc1ccccc1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C26H32N4O2S/c31-24-26(18-20-6-2-1-3-7-20,21-9-14-29(15-10-21)23-12-17-33-19-23)28-25(32)30(24)16-11-22-8-4-5-13-27-22/h1-8,13,21,23H,9-12,14-19H2,(H,28,32)
• InChIKey: WUXBBBIRJGNMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: true
• Acid pKa: 11.473323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24164566
• LogD (pH = 7.4): 1.3747069
• Log P: 3.0239894
• 摩尔折射率: 131.6641 cm^3
• 极化性: 51.465393 Å^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.39