1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 759636
• 分子式: C19H30N2OS2
• 平均质量: 366.5843
• 单一同位素质量: 366.17995559
• SMILES: s1c(ccc1CN1CCN(C2CCSCC2)CC1)C1OCCCC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H30N2OS2/c1-2-12-22-18(3-1)19-5-4-17(24-19)15-20-8-10-21(11-9-20)16-6-13-23-14-7-16/h4-5,16,18H,1-3,6-15H2
• InChIKey: ZBTJAJSSEAOUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5344973
• LogD (pH = 7.4): 2.2782047
• Log P: 3.4456532
• 摩尔折射率: 105.1572 cm^3
• 极化性: 41.219116 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.75
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4