1-(4-chlorophenyl)-4-(2-ethoxypyridine-3-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 526942
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)c2c(nccc2)OCC)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-3-26-18-16(5-4-10-21-18)19(25)22-12-17(24)23(11-13(22)2)15-8-6-14(20)7-9-15/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: QKURPYFSEMWBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-(2-ethoxypyridine-3-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-(2-ethoxypyridine-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-[(2-ethoxy-3-pyridinyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4725475
• LogD (pH = 7.4): 2.4726052
• Log P: 2.4726062
• 摩尔折射率: 99.0306 cm^3
• 极化性: 37.80266 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4