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

• ChemBase编号: 434215
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2sccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H27N3O2S/c26-20-22(24-21(27)23-20,12-4-8-17-6-2-1-3-7-17)18-10-13-25(14-11-18)16-19-9-5-15-28-19/h1-3,5-7,9,15,18H,4,8,10-14,16H2,(H2,23,24,26,27)
• InChIKey: CMQFNXUCOPQOLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.200042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85669214
• LogD (pH = 7.4): 2.5683737
• Log P: 3.66907
• 摩尔折射率: 111.0973 cm^3
• 极化性: 43.082504 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7