2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 619438
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(CC(C(O)(C)C)CCC1)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C17H25NO4/c1-17(2,21)14-4-3-9-18(11-14)10-13-5-7-15(8-6-13)22-12-16(19)20/h5-8,14,21H,3-4,9-12H2,1-2H3,(H,19,20)
• InChIKey: ZNVGZGARIJMROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1913915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9801091
• LogD (pH = 7.4): -0.9852265
• Log P: -0.9790931
• 摩尔折射率: 84.649 cm^3
• 极化性: 33.19252 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: 1.36
• LOG S: -4.67
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6