3-methoxy-1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 419986
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-23-14-5-3-6-15(10-14)25-12-13-9-17(20-19-13)18(22)21-8-4-7-16(11-21)24-2/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: PCXVTRQUUIQOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7089809
• LogD (pH = 7.4): 1.7081119
• Log P: 1.7089933
• 摩尔折射率: 93.9164 cm^3
• 极化性: 35.65436 Å^3
• 极化表面积: 76.68 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: 1
• Log P: 1.87
• LOG S: -3.76
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4