1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 787588
• 分子式: C18H27ClN2O2S
• 平均质量: 370.93718
• 单一同位素质量: 370.14817679
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)C2CCSCC2)c(cc1OC)Cl
• InChI: InChI=1S/C18H27ClN2O2S/c1-22-17-11-14(16(19)12-18(17)23-2)13-20-5-7-21(8-6-20)15-3-9-24-10-4-15/h11-12,15H,3-10,13H2,1-2H3
• InChIKey: WCIDXBFJJDCUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-(2-chloro-4,5-dimethoxybenzyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20145755
• LogD (pH = 7.4): 1.4640572
• Log P: 2.9031246
• 摩尔折射率: 102.8351 cm^3
• 极化性: 40.29918 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 2.67
• LOG S: -3.18
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5