2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 635712
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H26N2O3/c1-15-5-3-7-19(16(15)2)20(21(24)25)23-11-8-18(9-12-23)26-14-17-6-4-10-22-13-17/h3-7,10,13,18,20H,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: CMQDXGXIJCAPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4730624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31502885
• LogD (pH = 7.4): 0.36704266
• Log P: 0.36672798
• 摩尔折射率: 101.4442 cm^3
• 极化性: 39.274635 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 3.26
• LOG S: -5.34
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6