1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 587822
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C15H22N2O3/c1-16-8-9-17(10-13(16)11-18)15(20)7-4-12-2-5-14(19)6-3-12/h2-3,5-6,13,18-19H,4,7-11H2,1H3
• InChIKey: WLZFYUAZPUSFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.506336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8029224
• LogD (pH = 7.4): 0.48692462
• Log P: 0.6091916
• 摩尔折射率: 77.5757 cm^3
• 极化性: 30.135283 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.09
• LOG S: -1.58
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4