1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 597722
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: s1c(ccc1CN1CCN(Cc2cnccc2)CC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4S/c1-2-9-23(10-3-1)17-20-6-7-21(26-20)18-25-13-11-24(12-14-25)16-19-5-4-8-22-15-19/h4-8,15H,1-3,9-14,16-18H2
• InChIKey: GACXZEGKXSLTEQ-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-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.976738
• LogD (pH = 7.4): 1.2581912
• Log P: 3.1056466
• 摩尔折射率: 110.4652 cm^3
• 极化性: 42.90331 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -0.6
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6