2-{4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 720555
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: N1(C2CCN(Cc3cscc3)CC2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H27N3OS/c20-11-10-17-6-8-19(9-7-17)16-1-4-18(5-2-16)13-15-3-12-21-14-15/h3,12,14,16,20H,1-2,4-11,13H2
• InChIKey: VHPBZNRPIXOISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[1-(3-thienylmethyl)piperidin-4-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4920197
• LogD (pH = 7.4): -1.1947104
• Log P: 0.8789082
• 摩尔折射率: 89.5 cm^3
• 极化性: 34.813583 Å^3
• 极化表面积: 29.95 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: 0.83
• LOG S: -1.16
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5