1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 467104
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-26-16-4-2-3-5-17(16)27-20(19(24)25)8-10-23(11-9-20)18-12-15(14-6-7-14)21-13-22-18/h2-5,12-14H,6-11H2,1H3,(H,24,25)
• InChIKey: YSDBHCPTJATHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1788769
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63840085
• LogD (pH = 7.4): -0.4884899
• Log P: 0.8957061
• 摩尔折射率: 100.0269 cm^3
• 极化性: 38.048935 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.55
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6