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

• ChemBase编号: 529091
• 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)(c1cnccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)C1(C)CCCCC1)c1cccnc1
• InChI: InChI=1S/C26H32N4O3S/c1-25(10-3-2-4-11-25)22(31)29-13-7-20(8-14-29)26(21-6-5-12-27-16-21)23(32)30(24(33)28-26)17-19-9-15-34-18-19/h5-6,9,12,15-16,18,20H,2-4,7-8,10-11,13-14,17H2,1H3,(H,28,33)
• InChIKey: YSFWUCIANXDUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.807008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3996344
• LogD (pH = 7.4): 3.4559524
• Log P: 3.4569032
• 摩尔折射率: 130.0704 cm^3
• 极化性: 50.43967 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.63
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5