1-(2-methanesulfonylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 625150
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(CCN1CCN(CC2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: CS(=O)(=O)CCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H28N2O3S/c1-24(21,22)13-11-19-7-9-20(10-8-19)15-16-6-12-23-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3
• InChIKey: NTKPECDEOLDJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-[2-(methylsulfonyl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6253406
• LogD (pH = 7.4): 0.7555305
• Log P: 0.9084532
• 摩尔折射率: 97.2774 cm^3
• 极化性: 38.795815 Å^3
• 极化表面积: 49.85 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: 1.29
• LOG S: -1.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5