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

• ChemBase编号: 521198
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O3/c26-16-12-25(19(28)22-16)13-17(27)23-7-2-4-15(11-23)18-21-6-8-24(18)10-14-3-1-5-20-9-14/h1,3,5-6,8-9,15H,2,4,7,10-13H2,(H,22,26,28)
• InChIKey: YQDCIMUNFIPPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.762325
• LogD (pH = 7.4): -0.9792934
• Log P: -0.9474705
• 摩尔折射率: 100.0331 cm^3
• 极化性: 38.256664 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: -1.03
• LOG S: -1.12
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5