2-[2-(benzyloxy)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase编号: 491637
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(c2c(OCc3ccccc3)cccc2)C(=O)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(c1ccccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H23NO4/c22-16-10-12-21(13-11-16)19(20(23)24)17-8-4-5-9-18(17)25-14-15-6-2-1-3-7-15/h1-9,16,19,22H,10-14H2,(H,23,24)
• InChIKey: VQNNGMOBMJILQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC传统名: [2-(benzyloxy)phenyl](4-hydroxypiperidin-1-yl)acetic acid
• 别名: [2-(benzyloxy)phenyl](4-hydroxypiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3512409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23671322
• LogD (pH = 7.4): -0.2560001
• Log P: -0.236595
• 摩尔折射率: 95.2307 cm^3
• 极化性: 37.248592 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -5.75
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6