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

• ChemBase编号: 403867
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(nc(ncc1CCC)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)(Oc1ccccc1OC)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-4-7-16-14-22-15(2)23-19(16)24-12-10-21(11-13-24,20(25)26)28-18-9-6-5-8-17(18)27-3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,25,26)
• InChIKey: IQECCDJKQUKLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3991463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7463616
• LogD (pH = 7.4): 0.6451073
• Log P: 1.8160061
• 摩尔折射率: 106.9038 cm^3
• 极化性: 40.531216 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.31
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7