1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 678428
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1(c2ccncc2)CCN(Cc2sc(cc2)CN2CCCCC2)CC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H28N4S/c1-2-10-22(11-3-1)16-19-4-5-20(25-19)17-23-12-14-24(15-13-23)18-6-8-21-9-7-18/h4-9H,1-3,10-17H2
• InChIKey: QSQPOIYSHKFNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4427724
• LogD (pH = 7.4): 0.7411107
• Log P: 3.2722936
• 摩尔折射率: 106.3511 cm^3
• 极化性: 40.66518 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: 2.53
• LOG S: -2.95
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5