1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 751273
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(C2CN(C(=O)CCc3cscc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1cscc1)C
• InChI: InChI=1S/C19H28N4OS/c1-21(2)11-12-22-10-8-20-19(22)17-4-3-9-23(14-17)18(24)6-5-16-7-13-25-15-16/h7-8,10,13,15,17H,3-6,9,11-12,14H2,1-2H3
• InChIKey: QZOAEURJTPOIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(thiophen-3-yl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(3-thienyl)propanoyl]piperidin-3-yl}-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): -1.3358445
• LogD (pH = 7.4): 0.6196298
• Log P: 2.1489391
• 摩尔折射率: 102.6415 cm^3
• 极化性: 39.409153 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: 1.97
• LOG S: -3.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7