1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 458019
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-24-11-9-21-20(24)16-4-3-10-25(13-16)14-17-12-22-23-19(17)15-5-7-18(26-2)8-6-15/h5-9,11-12,16H,3-4,10,13-14H2,1-2H3,(H,22,23)
• InChIKey: NWXOJXXIBHPMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.5275955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96316
• LogD (pH = 7.4): 1.0008307
• Log P: 2.7481115
• 摩尔折射率: 103.4499 cm^3
• 极化性: 40.549168 Å^3
• 极化表面积: 58.97 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: 1.82
• LOG S: -2.31
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5