2-(2-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 533123
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(OCC(=O)O)cccc2)CC1)O)c1ncccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O5/c24-17-12-23(11-14-5-1-2-7-18(14)28-13-19(25)26)10-8-15(17)22-20(27)16-6-3-4-9-21-16/h1-7,9,15,17,24H,8,10-13H2,(H,22,27)(H,25,26)/t15-,17-/m1/s1
• InChIKey: TWWNJRKQTIHWQT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: [2-({(3R*,4R*)-3-hydroxy-4-[(pyridin-2-ylcarbonyl)amino]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4234943
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1226127
• LogD (pH = 7.4): -2.3050635
• Log P: -2.126837
• 摩尔折射率: 101.2128 cm^3
• 极化性: 39.24667 Å^3
• 极化表面积: 111.99 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: 7
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.92
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 7