4-(4-fluorophenoxy)-1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 609107
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cncnc1C)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-12-15(10-20-11-21-12)16(23)22-8-6-18(7-9-22,17(24)25)26-14-4-2-13(19)3-5-14/h2-5,10-11H,6-9H2,1H3,(H,24,25)
• InChIKey: WDUUAQIYCJKOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluorophenoxy)-1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluorophenoxy)-1-[(4-methylpyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1790414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3246908
• LogD (pH = 7.4): -2.470319
• Log P: 0.98014164
• 摩尔折射率: 90.5106 cm^3
• 极化性: 34.047535 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4