1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 688737
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1c(noc1C)CN1CCN(Cc2sc(cc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H28N4OS/c1-15-20-19(21-24-15)14-23-11-9-22(10-12-23)13-17-7-8-18(25-17)16-5-3-2-4-6-16/h7-8,16H,2-6,9-14H2,1H3
• InChIKey: XAYGDDCDFAFZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(5-cyclohexyl-2-thienyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9454314
• LogD (pH = 7.4): 3.6326988
• Log P: 4.06014
• 摩尔折射率: 102.7735 cm^3
• 极化性: 39.059635 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.51
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5