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

• ChemBase编号: 863043
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CCC2CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)CCC1CCCC1
• InChI: InChI=1S/C27H34N4O3S/c32-24(10-9-20-5-1-2-6-20)30-15-11-21(12-16-30)27(22-7-3-14-28-19-22)25(33)31(26(34)29-27)17-13-23-8-4-18-35-23/h3-4,7-8,14,18-21H,1-2,5-6,9-13,15-17H2,(H,29,34)
• InChIKey: YDCDATIXPOSSIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.719275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4533262
• LogD (pH = 7.4): 3.5096025
• Log P: 3.510591
• 摩尔折射率: 134.794 cm^3
• 极化性: 52.279377 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.83
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8