1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methylpiperidine

• ChemBase编号: 716016
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2C(C)CCCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C18H23N3O3/c1-13-7-5-6-10-21(13)18(22)15-11-14(19-20-15)12-24-17-9-4-3-8-16(17)23-2/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3,(H,19,20)
• InChIKey: QKHGPCNTSGMXIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.557333
• LogD (pH = 7.4): 2.556461
• Log P: 2.5573454
• 摩尔折射率: 92.2225 cm^3
• 极化性: 34.93966 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.64
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5