1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4,4-dimethylpiperidine

• ChemBase编号: 496486
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCC(CC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCC(CC1)(C)C
• InChI: InChI=1S/C19H24ClN3O3/c1-19(2)6-8-23(9-7-19)18(24)16-10-13(21-22-16)12-26-17-5-4-14(25-3)11-15(17)20/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,22)
• InChIKey: LXZHTQLRSBXXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3318691
• LogD (pH = 7.4): 3.3310053
• Log P: 3.3318813
• 摩尔折射率: 101.6322 cm^3
• 极化性: 38.694748 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5