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

• ChemBase编号: 587388
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(CCC1)(CC)C
• Canonical SMILES: CCC1(C)CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C20H27N3O3/c1-4-20(2)10-7-11-23(14-20)19(24)16-12-15(21-22-16)13-26-18-9-6-5-8-17(18)25-3/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: HROXOYYKLVOUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3283005
• LogD (pH = 7.4): 3.3274355
• Log P: 3.3283126
• 摩尔折射率: 101.2744 cm^3
• 极化性: 38.615837 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6