2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 777663
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCc1ccc(cc1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c23-14-15-3-5-17(6-4-15)18(19(24)25)22-10-8-21(9-11-22)13-16-2-1-7-20-12-16/h1-7,12,18,23H,8-11,13-14H2,(H,24,25)
• InChIKey: CLKDSGHDMOAHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.6230604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5417895
• LogD (pH = 7.4): -1.563167
• Log P: -1.5370011
• 摩尔折射率: 95.7523 cm^3
• 极化性: 37.196358 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.43
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6