1-(5,6-dimethylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 399993
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C1(CN(c2c(c(ncn2)C)C)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc(c1C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c1-13-14(2)21-12-22-17(13)23-9-5-8-19(11-23,18(24)25)10-15-6-3-4-7-16(15)20/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,24,25)
• InChIKey: SQLQRKGHTSTRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-3-(2-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.082755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1397808
• LogD (pH = 7.4): 0.87801915
• Log P: 2.2299018
• 摩尔折射率: 94.7384 cm^3
• 极化性: 35.1581 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.0
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4