dimethyl(2-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 623651
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C18H26N4OS/c1-14-6-13-24-16(14)18(23)22-8-4-15(5-9-22)17-19-7-10-21(17)12-11-20(2)3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3
• InChIKey: WQDMXYIGFFMNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(3-methyl-2-thienyl)carbonyl]-4-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): -1.2819773
• LogD (pH = 7.4): 0.6829568
• Log P: 2.2141585
• 摩尔折射率: 98.9684 cm^3
• 极化性: 37.29075 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: 1.51
• LOG S: -3.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5