4-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 559840
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S1(=O)(=O)CCN(Cc2c(OCCN3CC(CCC3)C)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccccc1CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H30N2O3S/c1-17-5-4-8-20(15-17)9-12-24-19-7-3-2-6-18(19)16-21-10-13-25(22,23)14-11-21/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: JJVBRLMUSAPQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{2-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5706395
• LogD (pH = 7.4): 0.0036169463
• Log P: 1.6513116
• 摩尔折射率: 101.2984 cm^3
• 极化性: 40.709198 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6