5-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 729647
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCC2C(=O)NC(=O)N2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O3/c1-11-3-2-4-13-16(11)22-17(20-13)12-7-9-24(10-8-12)15(25)6-5-14-18(26)23-19(27)21-14/h2-4,12,14H,5-10H2,1H3,(H,20,22)(H2,21,23,26,27)
• InChIKey: RIYKPOWAGZXNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.635976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24277112
• LogD (pH = 7.4): 0.5885453
• Log P: 0.5982491
• 摩尔折射率: 98.1346 cm^3
• 极化性: 38.8475 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4