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

• ChemBase编号: 765037
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(c2ncncc2)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)12-24-17-6-2-1-4-15(17)11-21-9-3-5-14(10-21)16-7-8-19-13-20-16/h1-2,4,6-8,13-14H,3,5,9-12H2,(H,22,23)
• InChIKey: UEXJUENPAMQWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4268444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8633579
• LogD (pH = 7.4): -0.89571065
• Log P: -0.8623111
• 摩尔折射率: 90.0465 cm^3
• 极化性: 34.775818 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.82
• LOG S: -4.36
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6