5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 386468
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(nsn3)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H27N5O2S/c30-22-24(26-23(31)25-22,12-4-7-17-5-2-1-3-6-17)19-10-13-29(14-11-19)16-18-8-9-20-21(15-18)28-32-27-20/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,25,26,30,31)
• InChIKey: UGMAKDIQMQVENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.189423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7468148
• LogD (pH = 7.4): 3.4921741
• Log P: 4.0954742
• 摩尔折射率: 124.6898 cm^3
• 极化性: 48.891216 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7