dimethyl(2-{2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 659992
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)cc(sc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1csc(c1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-14-12-16(13-24-14)18(23)22-7-4-15(5-8-22)17-19-6-9-21(17)11-10-20(2)3/h6,9,12-13,15H,4-5,7-8,10-11H2,1-3H3
• InChIKey: PVAQAWZLXMSNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(5-methyl-3-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): -1.2819774
• LogD (pH = 7.4): 0.6829568
• Log P: 2.2141585
• 摩尔折射率: 99.1994 cm^3
• 极化性: 37.28898 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: 1.31
• LOG S: -2.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5