2-(2-chloro-4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

• ChemBase编号: 694088
• 分子式: C18H26ClNO5
• 平均质量: 371.85574
• 单一同位素质量: 371.14995062
• SMILES: c1(c(cc(cc1OC)CN1CC([C@](CC1)(O)C)(C)C)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(CN2CC[C@](C(C2)(C)C)(C)O)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C18H26ClNO5/c1-17(2)11-20(6-5-18(17,3)23)9-12-7-13(19)16(14(8-12)24-4)25-10-15(21)22/h7-8,23H,5-6,9-11H2,1-4H3,(H,21,22)/t18-/m0/s1
• InChIKey: KXTYSSSQEKBRJW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid
• IUPAC传统名: 2-chloro-4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-6-methoxyphenoxyacetic acid
• 别名: (2-chloro-4-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8368225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47834873
• LogD (pH = 7.4): -0.6918279
• Log P: -0.47728184
• 摩尔折射率: 95.5383 cm^3
• 极化性: 37.65735 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.87
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6