2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 506831
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(ncc(c1)CN1C(CCc2n(ccn2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-24-14-12-22-21(24)11-10-19-7-5-6-13-25(19)16-18-15-23-26(17-18)20-8-3-2-4-9-20/h2-4,8-9,12,14-15,17,19H,5-7,10-11,13,16H2,1H3
• InChIKey: KFLNSVUSVVVLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)ethyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43200913
• LogD (pH = 7.4): 1.8360986
• Log P: 3.339114
• 摩尔折射率: 106.0201 cm^3
• 极化性: 41.052567 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: 2.56
• LOG S: -2.93
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6