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

• ChemBase编号: 518125
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C1CCSC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C25H30N4O2S/c30-23-25(15-19-5-2-1-3-6-19,21-8-12-28(13-9-21)22-10-14-32-18-22)27-24(31)29(23)17-20-7-4-11-26-16-20/h1-7,11,16,21-22H,8-10,12-15,17-18H2,(H,27,31)
• InChIKey: XRRTWVFZAMXSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.401162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58793205
• LogD (pH = 7.4): 1.0557961
• Log P: 2.7055047
• 摩尔折射率: 127.4869 cm^3
• 极化性: 49.620995 Å^3
• 极化表面积: 65.54 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: 2.04
• LOG S: -4.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6