4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}sulfonyl)morpholine

• ChemBase编号: 600604
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1C(CCc2n(ccn2)C)CCCC1)N1CCOCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H26N4O3S/c1-17-9-7-16-15(17)6-5-14-4-2-3-8-19(14)23(20,21)18-10-12-22-13-11-18/h7,9,14H,2-6,8,10-13H2,1H3
• InChIKey: GCFPARQWGRIXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}sulfonyl)morpholine
• IUPAC传统名: 4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-ylsulfonyl}morpholine
• 别名: 4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}sulfonyl)morpholine

理论计算性质

Provided by Chembridge

• Log P: -1.31
• LOG S: -1.89
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 88.5606 cm^3
• 极化性: 35.28016 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70989376
• LogD (pH = 7.4): -0.014978526
• Log P: 0.023552649