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

• ChemBase编号: 411516
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(c2cnccc2)(CCN(CC1)Cc1ccc(OCC(=O)O)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H22N2O4/c22-18(23)14-25-17-5-3-15(4-6-17)13-21-10-7-19(24,8-11-21)16-2-1-9-20-12-16/h1-6,9,12,24H,7-8,10-11,13-14H2,(H,22,23)
• InChIKey: FDHJPUIHEUSUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.162403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.768426
• LogD (pH = 7.4): -1.7992353
• Log P: -1.751511
• 摩尔折射率: 93.2181 cm^3
• 极化性: 36.359512 Å^3
• 极化表面积: 82.89 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: -0.13
• LOG S: -3.66
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6