5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 753193
• 分子式: C23H29N5O3S2
• 平均质量: 487.63806
• 单一同位素质量: 487.17118181
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)SC)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C23H29N5O3S2/c1-3-10-23(20(30)28(21(31)26-23)14-9-17-6-4-5-11-24-17)16-7-12-27(13-8-16)19(29)18-15-33-22(25-18)32-2/h4-6,11,15-16H,3,7-10,12-14H2,1-2H3,(H,26,31)
• InChIKey: WJPAIZVLEMZUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.810678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0922081
• LogD (pH = 7.4): 3.1353893
• Log P: 3.13614
• 摩尔折射率: 128.4387 cm^3
• 极化性: 49.530087 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.76
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5