4-(2-methoxyphenoxy)-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 635360
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cnc(nc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-20-11-15(12-21-14)13-22-9-7-19(8-10-22,18(23)24)26-17-6-4-3-5-16(17)25-2/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: XIVYBSMXHZTIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.762945
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4443455
• LogD (pH = 7.4): -1.6108391
• Log P: -1.4436845
• 摩尔折射率: 96.4612 cm^3
• 极化性: 37.3132 Å^3
• 极化表面积: 84.78 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: 0.96
• LOG S: -4.7
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6