1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine

• ChemBase编号: 687621
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C19H24ClN3O4/c1-25-12-14-5-3-4-8-23(14)19(24)17-9-13(21-22-17)11-27-18-7-6-15(26-2)10-16(18)20/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: OZKWBLLIPUMOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.757594
• LogD (pH = 7.4): 2.756717
• Log P: 2.7576067
• 摩尔折射率: 103.3222 cm^3
• 极化性: 39.42085 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.36
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5