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

• ChemBase编号: 857561
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(c(ncc1)C)CC1CN(Cc2ccc(Cn3nccc3)cc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H27N5/c1-18-22-10-13-25(18)16-21-4-2-11-24(15-21)14-19-5-7-20(8-6-19)17-26-12-3-9-23-26/h3,5-10,12-13,21H,2,4,11,14-17H2,1H3
• InChIKey: QDUNHZDMQGAKKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4667772
• LogD (pH = 7.4): 0.70175743
• Log P: 2.6072865
• 摩尔折射率: 116.6491 cm^3
• 极化性: 40.27864 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.18
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6