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

• ChemBase编号: 550947
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CN2CCCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C26H33N5O3S/c32-23(19-29-12-2-1-3-13-29)30-14-8-20(9-15-30)26(21-6-4-11-27-18-21)24(33)31(25(34)28-26)16-10-22-7-5-17-35-22/h4-7,11,17-18,20H,1-3,8-10,12-16,19H2,(H,28,34)
• InChIKey: TWYHKISRPNXJQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.736201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51484317
• LogD (pH = 7.4): 1.2975974
• Log P: 1.9503521
• 摩尔折射率: 134.5877 cm^3
• 极化性: 51.971886 Å^3
• 极化表面积: 85.85 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: 1
• Log P: 1.98
• LOG S: -4.82
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7