1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase编号: 551038
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: c1(c(cc(cc1OC)CN1CCN(C2CCOCC2)CC1)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H27ClN2O3/c1-22-17-12-14(11-16(19)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: OWPSHFSPUKBPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine
• 别名: 1-(3-chloro-4,5-dimethoxybenzyl)-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -3.59
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.29

JChem

• 摩尔折射率: 96.8575 cm^3
• 极化性: 37.961327 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.101896
• LogD (pH = 7.4): 0.55817056
• Log P: 2.0116503