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

• ChemBase编号: 334588
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2ncsc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)Cc1cscn1)c1cccnc1
• InChI: InChI=1S/C24H25N5O3S2/c30-21(13-19-15-33-16-26-19)28-9-5-17(6-10-28)24(18-3-1-8-25-14-18)22(31)29(23(32)27-24)11-7-20-4-2-12-34-20/h1-4,8,12,14-17H,5-7,9-11,13H2,(H,27,32)
• InChIKey: ZAZWKPVYCJWAAZ-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-[2-(thiophen-2-yl)ethyl]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-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(3-pyridinyl)-5-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.419264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0300038
• LogD (pH = 7.4): 2.0862741
• Log P: 2.0874703
• 摩尔折射率: 128.575 cm^3
• 极化性: 49.39138 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.82
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7