2-ethoxy-5-{2-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 823282
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCCC(C1)CO
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-6-5-14(10-15(17)18(24)25)16-7-8-20-19(21-16)22-9-3-4-13(11-22)12-23/h5-8,10,13,23H,2-4,9,11-12H2,1H3,(H,24,25)
• InChIKey: NNCCTBFDALLMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3250813
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.64678425
• LogD (pH = 7.4): -0.7948459
• Log P: 1.7918718
• 摩尔折射率: 98.7726 cm^3
• 极化性: 38.254017 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6