3-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 380322
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N5O3/c1-11-4-2-6-13-16(11)21-17(20-13)12-5-3-7-22(9-12)15(25)10-23-14(24)8-19-18(23)26/h2,4,6,12H,3,5,7-10H2,1H3,(H,19,26)(H,20,21)
• InChIKey: KTAKVSOPKVRUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.902592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.101529375
• LogD (pH = 7.4): 0.23338924
• Log P: 0.24020237
• 摩尔折射率: 93.6776 cm^3
• 极化性: 37.01078 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3