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

• ChemBase编号: 345280
• 分子式: C16H28N4S
• 平均质量: 308.48532
• 单一同位素质量: 308.20346792
• SMILES: c1(cc(sc1)CN1CCN(CC1)C1CCNC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C16H28N4S/c1-18(2)11-14-9-16(21-13-14)12-19-5-7-20(8-6-19)15-3-4-17-10-15/h9,13,15,17H,3-8,10-12H2,1-2H3
• InChIKey: ZPLDPBCANSTTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8902774
• LogD (pH = 7.4): -3.2150772
• Log P: 1.1998388
• 摩尔折射率: 91.3744 cm^3
• 极化性: 35.727203 Å^3
• 极化表面积: 21.75 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -0.34
• 极化表面积: 21.75 Å^2
• 可自由旋转的化学键: 5