3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol

• ChemBase编号: 472766
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N2CC(N(CC2)C)CO)cc2c(cc1O)cccc2
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H20N2O3/c1-18-6-7-19(10-14(18)11-20)17(22)15-8-12-4-2-3-5-13(12)9-16(15)21/h2-5,8-9,14,20-21H,6-7,10-11H2,1H3
• InChIKey: CUWNZVMMCCGYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol
• IUPAC传统名: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol
• 别名: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 7.9660683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6947719
• LogD (pH = 7.4): 1.6535494
• Log P: 1.6339041
• 摩尔折射率: 85.3735 cm^3
• 极化性: 33.734756 Å^3
• 极化表面积: 64.01 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: 1.57
• LOG S: -2.15
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2