3-ethyl-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-ol

• ChemBase编号: 750124
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-3-19(24)9-6-10-22(13-19)18(23)15-11-14(20-21-15)12-26-17-8-5-4-7-16(17)25-2/h4-5,7-8,11,24H,3,6,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: RWSABQXPTKQLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8689535
• LogD (pH = 7.4): 1.8680837
• Log P: 1.8689659
• 摩尔折射率: 98.3274 cm^3
• 极化性: 37.41976 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6