5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 402226
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(s2)cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H28N4O2S/c1-4-22(20(27)26(13-15(2)3)21(28)24-22)16-9-11-25(12-10-16)14-19-23-17-7-5-6-8-18(17)29-19/h5-8,16H,2,4,9-14H2,1,3H3,(H,24,28)
• InChIKey: KHAZBQSURHLONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.393964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2109264
• LogD (pH = 7.4): 2.8999963
• Log P: 3.3405836
• 摩尔折射率: 113.6495 cm^3
• 极化性: 45.489574 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5