5-(pyridin-3-yl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 441089
• 分子式: C23H23N5O3S2
• 平均质量: 481.59042
• 单一同位素质量: 481.12423162
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2ncsc2)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1)Cc1ncsc1
• InChI: InChI=1S/C23H23N5O3S2/c29-20(10-19-14-33-15-25-19)27-7-3-17(4-8-27)23(18-2-1-6-24-11-18)21(30)28(22(31)26-23)12-16-5-9-32-13-16/h1-2,5-6,9,11,13-15,17H,3-4,7-8,10,12H2,(H,26,31)
• InChIKey: WWPFUBKTRRXYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.346055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6089022
• LogD (pH = 7.4): 1.6650981
• Log P: 1.6663697
• 摩尔折射率: 123.9255 cm^3
• 极化性: 47.5578 Å^3
• 极化表面积: 95.5 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: 1.76
• LOG S: -5.25
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6