1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine

• ChemBase编号: 471134
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-10-12-3-2-6-23(9-12)18(24)16-8-14(21-22-16)11-26-17-5-4-13(19)7-15(17)20/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,21,22)
• InChIKey: YJTGEFAFKQCPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.083706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1968107
• LogD (pH = 7.4): 2.1959462
• Log P: 2.196823
• 摩尔折射率: 92.826 cm^3
• 极化性: 34.425087 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: 1.61
• LOG S: -4.81
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5