2-[3-(methoxymethyl)phenyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 431960
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(c2cc(COC)ccc2)C(=O)O)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COCc1cccc(c1)C(N1CCN(CC1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-16-5-4-8-22-19(16)14-23-9-11-24(12-10-23)20(21(25)26)18-7-3-6-17(13-18)15-27-2/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,26)
• InChIKey: DHIOFXSKBCISBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl]({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: [3-(methoxymethyl)phenyl]{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2422758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35026768
• LogD (pH = 7.4): -0.3376142
• Log P: -0.31327814
• 摩尔折射率: 105.0225 cm^3
• 极化性: 40.875546 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.82
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7