(2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 620188
• 分子式: C17H23ClN4OS
• 平均质量: 366.90872
• 单一同位素质量: 366.12811006
• SMILES: c1(C2CN(C(=O)c3sc(cc3)Cl)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H23ClN4OS/c1-20(2)10-11-21-9-7-19-16(21)13-4-3-8-22(12-13)17(23)14-5-6-15(18)24-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
• InChIKey: TWDOVNMZHRGTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}-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): -0.85809654
• LogD (pH = 7.4): 1.0973761
• Log P: 2.6266851
• 摩尔折射率: 97.7379 cm^3
• 极化性: 37.493202 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: 1.94
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5