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

• ChemBase编号: 686869
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)CC2CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)CC1CCCC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O3S/c31-23(18-19-6-1-2-7-19)29-14-10-20(11-15-29)26(22-9-3-4-13-27-22)24(32)30(25(33)28-26)16-12-21-8-5-17-34-21/h3-5,8-9,13,17,19-20H,1-2,6-7,10-12,14-16,18H2,(H,28,33)
• InChIKey: LGJXHEBJLVTCOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.595419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4455357
• LogD (pH = 7.4): 3.4515185
• Log P: 3.4518728
• 摩尔折射率: 129.821 cm^3
• 极化性: 50.443913 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7