1-(6-cyclopropylpyrimidin-4-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 785601
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncnc(c1)C1CC1)C(=O)O)F
• InChI: InChI=1S/C20H22FN3O3/c1-13-2-5-15(21)17(10-13)27-20(19(25)26)6-8-24(9-7-20)18-11-16(14-3-4-14)22-12-23-18/h2,5,10-12,14H,3-4,6-9H2,1H3,(H,25,26)
• InChIKey: CSCKTJUKJBIRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3543198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5276042
• LogD (pH = 7.4): 0.35355812
• Log P: 1.7740597
• 摩尔折射率: 98.8213 cm^3
• 极化性: 36.98541 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5