1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 451180
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C15H26N4O2S/c1-17-12-15(16-13-17)22(20,21)19-10-3-2-6-14(19)7-11-18-8-4-5-9-18/h12-14H,2-11H2,1H3
• InChIKey: MYIDQHPMYXMFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8740776
• LogD (pH = 7.4): -0.15595403
• Log P: 1.1208272
• 摩尔折射率: 88.412 cm^3
• 极化性: 34.538666 Å^3
• 极化表面积: 58.44 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: 0.8
• LOG S: -1.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4