5-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 714725
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5O3/c24-15(10-14-17(25)21-18(26)20-14)22-7-4-13(5-8-22)16-19-6-9-23(16)11-12-2-1-3-12/h6,9,12-14H,1-5,7-8,10-11H2,(H2,20,21,25,26)
• InChIKey: TYCPCEYRLGYNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8401246
• LogD (pH = 7.4): -0.19280474
• Log P: -0.15973973
• 摩尔折射率: 93.8224 cm^3
• 极化性: 36.202187 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.96
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5