1-[(2-methoxyphenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 384294
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(OC)cccc2)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-26-22-8-4-3-7-21(22)18-25-13-11-24(12-14-25)17-19-10-15-27-23-9-5-2-6-20(23)16-19/h2-9,19H,10-18H2,1H3
• InChIKey: SZCNTQBSEOJNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-(2-methoxybenzyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7335149
• LogD (pH = 7.4): 2.422799
• Log P: 3.7955625
• 摩尔折射率: 110.2858 cm^3
• 极化性: 43.07505 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: 3.6
• LOG S: -3.94
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5