dimethyl[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 376046
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(cc(sc1)CN1CCN(c2cnccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)c1cccnc1)C
• InChI: InChI=1S/C17H24N4S/c1-19(2)12-15-10-17(22-14-15)13-20-6-8-21(9-7-20)16-4-3-5-18-11-16/h3-5,10-11,14H,6-9,12-13H2,1-2H3
• InChIKey: HTZKMBOIZKCBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.528655
• LogD (pH = 7.4): 0.9860836
• Log P: 2.289488
• 摩尔折射率: 94.425 cm^3
• 极化性: 35.86836 Å^3
• 极化表面积: 22.61 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: 1.68
• LOG S: -1.94
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5