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

• ChemBase编号: 405133
• 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)(c1ncccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1)CCc1sccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C26H33N5O3S/c1-29-14-5-3-8-21(29)23(32)30-15-10-19(11-16-30)26(22-9-2-4-13-27-22)24(33)31(25(34)28-26)17-12-20-7-6-18-35-20/h2,4,6-7,9,13,18-19,21H,3,5,8,10-12,14-17H2,1H3,(H,28,34)
• InChIKey: IZXZTGMTSDPFMU-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-2-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-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Log P: 2.5481586
• 摩尔折射率: 133.961 cm^3
• 极化性: 51.973072 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
• Acid pKa: 10.674674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.106937975
• LogD (pH = 7.4): 1.8729981

Provided by Chembridge

• Log P: 1.88
• LOG S: -4.73
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1