(2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 373487
• 分子式: C17H23ClN4OS
• 平均质量: 366.90872
• 单一同位素质量: 366.12811006
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)sc(cc1)Cl
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H23ClN4OS/c1-20(2)11-12-21-10-7-19-16(21)13-5-8-22(9-6-13)17(23)14-3-4-15(18)24-14/h3-4,7,10,13H,5-6,8-9,11-12H2,1-2H3
• InChIKey: KDFPYMHUMXRNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0253581
• LogD (pH = 7.4): 0.9395761
• Log P: 2.4707778
• 摩尔折射率: 97.8919 cm^3
• 极化性: 37.49329 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5