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

• ChemBase编号: 496716
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)14-24-18-10-2-1-7-15(18)13-21-12-6-4-9-17(21)16-8-3-5-11-20-16/h1-3,5,7-8,10-11,17H,4,6,9,12-14H2,(H,22,23)
• InChIKey: VMBRUWQOVWKXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.311056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17209639
• LogD (pH = 7.4): -0.099154085
• Log P: 0.1710654
• 摩尔折射率: 90.9693 cm^3
• 极化性: 35.732784 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.9
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6