4-(2-methoxyphenoxy)-1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 387823
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-24-13-11-19-17(20-12-13)21-9-7-18(8-10-21,16(22)23)26-15-6-4-3-5-14(15)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
• InChIKey: OCPIJGZKGVOEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2459602
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5274647
• LogD (pH = 7.4): -1.5872655
• Log P: 1.448768
• 摩尔折射率: 94.1319 cm^3
• 极化性: 35.894215 Å^3
• 极化表面积: 94.01 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.99
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6