2-(3-hydroxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 435621
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(c2ncccc2C)CCN(C(c2cc(O)ccc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-4-3-7-19-17(13)21-10-8-20(9-11-21)16(18(23)24)14-5-2-6-15(22)12-14/h2-7,12,16,22H,8-11H2,1H3,(H,23,24)
• InChIKey: ZRVQMJMTSSEAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (3-hydroxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.210357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29912472
• LogD (pH = 7.4): 0.15739529
• Log P: 0.20943838
• 摩尔折射率: 92.1579 cm^3
• 极化性: 34.891987 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.94
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4