{4-[4-(hydroxymethyl)benzoyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 419469
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(N(CC1)C)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN(C(C1)CO)C
• InChI: InChI=1S/C14H20N2O3/c1-15-6-7-16(8-13(15)10-18)14(19)12-4-2-11(9-17)3-5-12/h2-5,13,17-18H,6-10H2,1H3
• InChIKey: TYONTKYUMYNNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(hydroxymethyl)benzoyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[4-(hydroxymethyl)benzoyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[4-(hydroxymethyl)benzoyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.671151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5148225
• LogD (pH = 7.4): -0.36030075
• Log P: -0.2793269
• 摩尔折射率: 73.7583 cm^3
• 极化性: 28.092693 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.71
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3