4-[2-(morpholin-4-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 319837
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C16H21N3O4/c20-15(19-6-5-17-13(11-19)16(21)22)12-3-1-2-4-14(12)18-7-9-23-10-8-18/h1-4,13,17H,5-11H2,(H,21,22)
• InChIKey: TZDHZSJKJYJUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(morpholin-4-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(morpholin-4-yl)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-(2-morpholin-4-ylbenzoyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4970754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.144324
• LogD (pH = 7.4): -2.2626565
• Log P: -2.1431782
• 摩尔折射率: 85.0182 cm^3
• 极化性: 32.207756 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -3.65
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3