2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase编号: 376088
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-17(23)10-16-8-4-5-9-21(16)13-14-11-19-18(20-12-14)15-6-2-1-3-7-15/h11-12,15-16H,1-10,13H2,(H,22,23)
• InChIKey: YLGNHSDOGTWULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}acetic acid
• 别名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.980175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10655071
• LogD (pH = 7.4): 0.08380412
• Log P: 0.10658887
• 摩尔折射率: 89.6878 cm^3
• 极化性: 34.821487 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.28
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5