3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase编号: 660399
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1cnccc1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H22N4O2S/c1-19-12-10-18-16(19)8-7-14-5-2-3-11-20(14)23(21,22)15-6-4-9-17-13-15/h4,6,9-10,12-14H,2-3,5,7-8,11H2,1H3
• InChIKey: IKPMZNZBTOBNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC传统名: 3-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-ylsulfonyl}pyridine
• 别名: 3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}sulfonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4141477
• LogD (pH = 7.4): 1.1090777
• Log P: 1.147609
• 摩尔折射率: 88.9101 cm^3
• 极化性: 35.053543 Å^3
• 极化表面积: 68.09 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: 1.25
• LOG S: -2.71
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4