4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 749610
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-24-11-8-21-19(24)14-25-9-6-15(7-10-25)20-18(13-22-23-20)16-4-3-5-17(12-16)26-2/h3-5,8,11-13,15H,6-7,9-10,14H2,1-2H3,(H,22,23)
• InChIKey: XHUKTBSWKGFISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11846511
• LogD (pH = 7.4): 1.6501563
• Log P: 1.9999897
• 摩尔折射率: 103.8061 cm^3
• 极化性: 40.552975 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: 2.02
• LOG S: -2.48
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5