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

• ChemBase编号: 512027
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)CCC(c2ncncc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)12-24-16-3-1-14(2-4-16)11-21-9-6-15(7-10-21)17-5-8-19-13-20-17/h1-5,8,13,15H,6-7,9-12H2,(H,22,23)
• InChIKey: MGAWABBWROPRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2059183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0193094
• LogD (pH = 7.4): -1.0469809
• Log P: -1.0189052
• 摩尔折射率: 90.2005 cm^3
• 极化性: 34.775963 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: 0.41
• LOG S: -4.01
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6