2-(2-chloro-6-methoxyphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 759906
• 分子式: C17H24ClNO5
• 平均质量: 357.82916
• 单一同位素质量: 357.13430055
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)c(Cl)cccc1OC
• Canonical SMILES: COCCOC1CCN(CC1)C(c1c(Cl)cccc1OC)C(=O)O
• InChI: InChI=1S/C17H24ClNO5/c1-22-10-11-24-12-6-8-19(9-7-12)16(17(20)21)15-13(18)4-3-5-14(15)23-2/h3-5,12,16H,6-11H2,1-2H3,(H,20,21)
• InChIKey: FOGZNRGGSHUYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• 别名: (2-chloro-6-methoxyphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2103628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7550035
• LogD (pH = 7.4): -0.81853795
• Log P: -0.7544287
• 摩尔折射率: 91.2176 cm^3
• 极化性: 35.89418 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.74
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8