4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 528908
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-19-15-7-10-20-17(21-15)22-11-8-18(9-12-22,16(23)24)26-14-6-4-3-5-13(14)25-2/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: HBNOZCWTBGAJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[4-(methylamino)-2-pyrimidinyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2223337
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.3949408
• LogD (pH = 7.4): -0.07968258
• Log P: 0.4060055
• 摩尔折射率: 98.176 cm^3
• 极化性: 36.331738 Å^3
• 极化表面积: 96.81 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: 3.42
• LOG S: -4.34
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6