3-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 444037
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H22N6O3/c26-16-10-22-19(28)25(16)13-17(27)23-8-3-4-14(11-23)18-21-7-9-24(18)12-15-5-1-2-6-20-15/h1-2,5-7,9,14H,3-4,8,10-13H2,(H,22,28)
• InChIKey: ZKJZHMNMNKABBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.809071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6061577
• LogD (pH = 7.4): -0.8933537
• Log P: -0.86599857
• 摩尔折射率: 99.5109 cm^3
• 极化性: 38.25751 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.01
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5