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

• ChemBase编号: 446061
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CCN(CC)CC)CC1)CCc1sccc1
• Canonical SMILES: CCN(CCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)CC
• InChI: InChI=1S/C26H35N5O3S/c1-3-29(4-2)14-12-23(32)30-15-9-20(10-16-30)26(21-7-5-13-27-19-21)24(33)31(25(34)28-26)17-11-22-8-6-18-35-22/h5-8,13,18-20H,3-4,9-12,14-17H2,1-2H3,(H,28,34)
• InChIKey: QRDLIEXTIKWLCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4292244
• LogD (pH = 7.4): -0.22839125
• Log P: 1.782844
• 摩尔折射率: 136.6423 cm^3
• 极化性: 52.693226 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.67
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7