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

• ChemBase编号: 844385
• 分子式: C17H24ClNO5
• 平均质量: 357.82916
• 单一同位素质量: 357.13430055
• SMILES: c1(c(cc(cc1OC)CN1C[C@H]([C@](CC1)(O)C)C)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(CN2CC[C@]([C@@H](C2)C)(C)O)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C17H24ClNO5/c1-11-8-19(5-4-17(11,2)22)9-12-6-13(18)16(14(7-12)23-3)24-10-15(20)21/h6-7,11,22H,4-5,8-10H2,1-3H3,(H,20,21)/t11-,17+/m1/s1
• InChIKey: WKMOWFUCCKXOLA-DIFFPNOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8368573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.97114426
• LogD (pH = 7.4): -1.1411823
• Log P: -0.9708193
• 摩尔折射率: 91.1954 cm^3
• 极化性: 35.826736 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: 1.66
• LOG S: -5.3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6