1-[5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 345918
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C2CN(C(=O)c3sc(cc3)C(=O)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(24)16-6-7-17(26-16)19(25)23-9-4-5-15(13-23)18-20-8-10-22(18)12-11-21(2)3/h6-8,10,15H,4-5,9,11-13H2,1-3H3
• InChIKey: HQMDOLLKTQDRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.686744
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9380503
• LogD (pH = 7.4): 0.017422419
• Log P: 1.5467315
• 摩尔折射率: 103.9601 cm^3
• 极化性: 39.302982 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6