2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 328647
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OCc1ccc(cc1)C(N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c23-13-15-3-5-17(6-4-15)19(20(24)25)22-10-7-18(8-11-22)26-14-16-2-1-9-21-12-16/h1-6,9,12,18-19,23H,7-8,10-11,13-14H2,(H,24,25)
• InChIKey: UJFYNORQQHJMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2114371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4786255
• LogD (pH = 7.4): -1.4292086
• Log P: -1.427994
• 摩尔折射率: 98.1777 cm^3
• 极化性: 38.207787 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 1.16
• LOG S: -3.56
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7