4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine

• ChemBase编号: 454567
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1n(cc(n1)CN1CCC(Cn2ncc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-16-11-20-24(12-16)13-17-7-9-23(10-8-17)14-18-15-25(22-21-18)19-5-3-2-4-6-19/h2-6,11-12,15,17H,7-10,13-14H2,1H3
• InChIKey: JEXUZDIOCUQDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidine
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1659275
• LogD (pH = 7.4): 2.6818311
• Log P: 2.9128218
• 摩尔折射率: 111.0808 cm^3
• 极化性: 38.30547 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.51
• LOG S: -2.79
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5