2-(5-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)acetic acid

• ChemBase编号: 397707
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(OCC(=O)O)c(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C19H27NO5/c1-13-10-20(8-7-19(13,23)15-4-5-15)11-14-3-6-16(24-2)17(9-14)25-12-18(21)22/h3,6,9,13,15,23H,4-5,7-8,10-12H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
• InChIKey: YFJDXZURRRPUDQ-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)acetic acid
• IUPAC传统名: 5-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methoxyphenoxyacetic acid
• 别名: (5-{[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]methyl}-2-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2146516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.152778
• LogD (pH = 7.4): -1.1803932
• Log P: -1.1523544
• 摩尔折射率: 93.584 cm^3
• 极化性: 36.842155 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.88
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7