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

• ChemBase编号: 631660
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C17H25N5O3/c1-12-18-7-11-21(12)8-4-13-5-9-22(10-6-13)15(23)3-2-14-16(24)20-17(25)19-14/h7,11,13-14H,2-6,8-10H2,1H3,(H2,19,20,24,25)
• InChIKey: CZZJAWQYDWPPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7417727
• LogD (pH = 7.4): -0.97637826
• Log P: -0.7288285
• 摩尔折射率: 91.2552 cm^3
• 极化性: 35.013485 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6