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

• ChemBase编号: 509291
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-11-14-4-2-3-7-23(14)18(24)16-9-13(21-22-16)10-26-17-6-5-12(19)8-15(17)20/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,21,22)
• InChIKey: DMAOAQCFXQVUCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5966246
• LogD (pH = 7.4): 2.5957472
• Log P: 2.596637
• 摩尔折射率: 92.487 cm^3
• 极化性: 34.425083 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: 2.67
• LOG S: -4.56
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5