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

• ChemBase编号: 527486
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H24N2O3S/c1-22(19,20)18-9-7-17(8-10-18)13-14-6-11-21-16-5-3-2-4-15(16)12-14/h2-5,14H,6-13H2,1H3
• InChIKey: BGSYUBNWCLPZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-methanesulfonyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-(methylsulfonyl)-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): -0.8158222
• LogD (pH = 7.4): 0.7111558
• Log P: 0.95069385
• 摩尔折射率: 87.0822 cm^3
• 极化性: 34.730766 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2