2-{4-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 567063
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H25N5O3/c23-18(28)17-7-4-12-24-19(17)27-13-9-16(10-14-27)22(20(29)25-21(30)26-22)11-8-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H2,23,28)(H2,25,26,29,30)
• InChIKey: UFYKXBSUBKEWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.171215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.751456
• LogD (pH = 7.4): 1.8983443
• Log P: 1.9013492
• 摩尔折射率: 112.7273 cm^3
• 极化性: 42.40144 Å^3
• 极化表面积: 117.42 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: 3
• Log P: 1.6
• LOG S: -3.54
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6