2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol

• ChemBase编号: 468631
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(c(c1)O)C)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-4-5-13(10-15(12)21)16(22)20-9-6-18-11-14(20)17(23)19-7-2-3-8-19/h4-5,10,14,18,21H,2-3,6-9,11H2,1H3
• InChIKey: FSQRWBYDDDPMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol
• 别名: 2-methyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.1982155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8900717
• LogD (pH = 7.4): 0.5084245
• Log P: 0.68131256
• 摩尔折射率: 87.6938 cm^3
• 极化性: 33.40119 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.36
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2