4-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 602966
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-2-18-20-10-14(11-21-18)12-22-9-3-4-17(13-22)15-5-7-16(8-6-15)19(23)24/h5-8,10-11,17H,2-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: GQPAGCSBSZQYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.911923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11382837
• LogD (pH = 7.4): 0.102377065
• Log P: 0.11934327
• 摩尔折射率: 94.4811 cm^3
• 极化性: 35.825832 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: 2.19
• LOG S: -3.44
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5