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

• ChemBase编号: 680884
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(ncc(c1)CN1CCC(Cn2c(ncc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H27N5/c1-17-5-3-4-6-21(17)26-16-20(13-23-26)14-24-10-7-19(8-11-24)15-25-12-9-22-18(25)2/h3-6,9,12-13,16,19H,7-8,10-11,14-15H2,1-2H3
• InChIKey: BYPDAUFQFDSREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.9
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6534135
• LogD (pH = 7.4): 1.7849821
• Log P: 3.0126364
• 摩尔折射率: 106.6348 cm^3
• 极化性: 40.97298 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5