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

• ChemBase编号: 459131
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)(O)CO
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C19H23N3O5/c1-2-27-16-4-3-13(11-14(16)17(24)25)15-5-8-20-18(21-15)22-9-6-19(26,12-23)7-10-22/h3-5,8,11,23,26H,2,6-7,9-10,12H2,1H3,(H,24,25)
• InChIKey: SSQVHPDLZNDRQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 116.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3256137
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.62168837
• LogD (pH = 7.4): -2.063319
• Log P: 0.5228481
• 摩尔折射率: 100.2353 cm^3
• 极化性: 38.89285 Å^3

Provided by Chembridge

• 极化表面积: 116.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.48