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

• ChemBase编号: 647532
• 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)Cc2nc(sc2)C)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C24H25N5O3S2/c1-16-26-20(15-34-16)11-21(30)28-8-4-18(5-9-28)24(19-3-2-7-25-12-19)22(31)29(23(32)27-24)13-17-6-10-33-14-17/h2-3,6-7,10,12,14-15,18H,4-5,8-9,11,13H2,1H3,(H,27,32)
• InChIKey: DFQFALLHIREHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.401252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7308098
• LogD (pH = 7.4): 1.7882062
• Log P: 1.7894344
• 摩尔折射率: 128.3662 cm^3
• 极化性: 49.309937 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: 2.26
• LOG S: -5.88
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6