5-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 397487
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-10-17(18(23)21-13)19(24)22-8-4-5-14(11-22)12-26-16-7-3-6-15(9-16)25-2/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: IWGHIVUDIZXICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• 别名: 5-({3-[(3-methoxyphenoxy)methyl]piperidin-1-yl}carbonyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7099452
• LogD (pH = 7.4): 2.7098289
• Log P: 2.7099507
• 摩尔折射率: 97.6795 cm^3
• 极化性: 36.893677 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5