dimethyl(2-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 679705
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C2CN(C(=O)c3sc(cc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-14-6-7-16(24-14)18(23)22-9-4-5-15(13-22)17-19-8-10-21(17)12-11-20(2)3/h6-8,10,15H,4-5,9,11-13H2,1-3H3
• InChIKey: VWGZOHOULGDTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9822764
• LogD (pH = 7.4): 0.9731963
• Log P: 2.5025053
• 摩尔折射率: 98.8295 cm^3
• 极化性: 37.29435 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: 1.56
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5