8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 714709
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H28N4OS/c23-18-17-13-21(8-9-22(17)7-4-19-18)12-16-10-15(14-24-16)11-20-5-2-1-3-6-20/h10,14,17H,1-9,11-13H2,(H,19,23)
• InChIKey: CHLACUONARUMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.0162735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5803344
• LogD (pH = 7.4): -0.26813155
• Log P: 1.4015546
• 摩尔折射率: 98.8052 cm^3
• 极化性: 38.35825 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.86
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4