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

• ChemBase编号: 708565
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(C2CN(C(=O)c3sc(cc3)CC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H30N4OS/c1-4-17-8-9-18(26-17)20(25)24-12-5-7-16(15-24)19-21-10-14-23(19)13-6-11-22(2)3/h8-10,14,16H,4-7,11-13,15H2,1-3H3
• InChIKey: AFCJHSJXJZEYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(5-ethyl-2-thienyl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0762427
• LogD (pH = 7.4): 0.73718476
• Log P: 3.0070338
• 摩尔折射率: 108.2189 cm^3
• 极化性: 40.972668 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7