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

• ChemBase编号: 405602
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C1(C(=O)O)(CN(c2cc(C3CC3)ncn2)CCC1)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc(c1)C1CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c21-16-5-2-1-4-15(16)11-20(19(25)26)8-3-9-24(12-20)18-10-17(14-6-7-14)22-13-23-18/h1-2,4-5,10,13-14H,3,6-9,11-12H2,(H,25,26)
• InChIKey: YKTVNMMJIWDASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0238886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4656196
• LogD (pH = 7.4): 1.0831426
• Log P: 2.6122181
• 摩尔折射率: 97.0964 cm^3
• 极化性: 36.346523 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.2
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5