5-benzyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 608070
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c12n(c(c(n1)C)CN1CCC(C3(C(=O)NC(=O)N3)Cc3ccccc3)CC1)ccs2
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H25N5O2S/c1-15-18(27-11-12-30-21(27)23-15)14-26-9-7-17(8-10-26)22(19(28)24-20(29)25-22)13-16-5-3-2-4-6-16/h2-6,11-12,17H,7-10,13-14H2,1H3,(H2,24,25,28,29)
• InChIKey: UPRWBSVDGROLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.169361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3609996
• LogD (pH = 7.4): 1.3747132
• Log P: 1.9340843
• 摩尔折射率: 126.9288 cm^3
• 极化性: 44.249516 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.05
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5