1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-phenylethyl)piperidine

• ChemBase编号: 836644
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(cn(nc1)C)CN1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C18H25N3/c1-20-14-17(13-19-20)15-21-12-6-5-9-18(21)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3
• InChIKey: RVCPMJGXZVHVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-2-(2-phenylethyl)piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4178626
• LogD (pH = 7.4): 1.902114
• Log P: 3.7103388
• 摩尔折射率: 99.2849 cm^3
• 极化性: 33.975517 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5