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

• ChemBase编号: 587566
• 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)C2N(C)CCCC2)CC1)CCc1sccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C26H33N5O3S/c1-29-13-3-2-8-22(29)23(32)30-14-9-19(10-15-30)26(20-6-4-12-27-18-20)24(33)31(25(34)28-26)16-11-21-7-5-17-35-21/h4-7,12,17-19,22H,2-3,8-11,13-16H2,1H3,(H,28,34)
• InChIKey: SZQHJLSUXTTZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.841741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32984138
• LogD (pH = 7.4): 1.4865425
• Log P: 2.1623082
• 摩尔折射率: 134.333 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.66
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6