N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methanesulfonylpiperidin-4-amine

• ChemBase编号: 825566
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N1CCC(NCc2n[nH]c3c2CCCCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H26N4O2S/c1-22(20,21)19-9-7-12(8-10-19)16-11-15-13-5-3-2-4-6-14(13)17-18-15/h12,16H,2-11H2,1H3,(H,17,18)
• InChIKey: OMTAHAQETJENPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methanesulfonylpiperidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methanesulfonylpiperidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.42374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.487729
• LogD (pH = 7.4): -0.8190359
• Log P: 0.32690635
• 摩尔折射率: 87.9092 cm^3
• 极化性: 34.476616 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3