3-(1H-imidazol-4-ylmethyl)-4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 329615
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2nc[nH]c2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-18-15(6-7-16(24-18)13-4-2-1-3-5-13)20(28)25-9-8-22-19(27)17(25)10-14-11-21-12-23-14/h1-7,11-12,17H,8-10H2,(H,21,23)(H,22,27)(H,24,26)
• InChIKey: JNVFCQXRERXYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.10846
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3801893
• LogD (pH = 7.4): -0.6489505
• Log P: -0.59794515
• 摩尔折射率: 103.7427 cm^3
• 极化性: 38.776 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.9
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4