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

• ChemBase编号: 343050
• 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)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N5O3/c1-11-3-2-4-13-16(11)21-17(20-13)12-5-7-22(8-6-12)15(25)10-23-14(24)9-19-18(23)26/h2-4,12H,5-10H2,1H3,(H,19,26)(H,20,21)
• InChIKey: NCPIQCAPTJGKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.754622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27115172
• LogD (pH = 7.4): 0.07705885
• Log P: 0.0842949
• 摩尔折射率: 93.8316 cm^3
• 极化性: 37.01085 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: 0.62
• LOG S: -2.32
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3