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

• ChemBase编号: 515365
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3O3/c1-16-5-4-8-21-18(16)14-23-11-9-22(10-12-23)13-17-6-2-3-7-19(17)26-15-20(24)25/h2-8H,9-15H2,1H3,(H,24,25)
• InChIKey: WYWDIXQOUMGQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4624434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54857224
• LogD (pH = 7.4): -0.7325352
• Log P: -0.5358572
• 摩尔折射率: 100.1733 cm^3
• 极化性: 39.02538 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: 0.54
• LOG S: -3.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7