1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 624173
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H28N4O3/c1-15-7-5-6-10-25(15)17-12-24(13-17)21(26)18-11-16(22-23-18)14-28-20-9-4-3-8-19(20)27-2/h3-4,8-9,11,15,17H,5-7,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: JNZUNTUYMWJXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azetidin-3-yl]-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 10.082284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33216977
• LogD (pH = 7.4): 2.02123
• Log P: 2.464232
• 摩尔折射率: 107.9428 cm^3
• 极化性: 41.259037 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6