1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 561014
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)N1CCCCC1CCc1nccn1C)C
• InChI: InChI=1S/C16H25N5O2S/c1-13-15(12-20(3)18-13)24(22,23)21-10-5-4-6-14(21)7-8-16-17-9-11-19(16)2/h9,11-12,14H,4-8,10H2,1-3H3
• InChIKey: AOKBXRIPFRDYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(1,3-dimethylpyrazol-4-ylsulfonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19103055
• LogD (pH = 7.4): 0.88598007
• Log P: 0.9245117
• 摩尔折射率: 104.5619 cm^3
• 极化性: 36.31373 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4