4-[4-(piperidin-1-ylmethyl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 824484
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S1(=O)(=O)CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O3S/c20-17(19-10-12-23(21,22)13-11-19)16-6-4-15(5-7-16)14-18-8-2-1-3-9-18/h4-7H,1-3,8-14H2
• InChIKey: KMWKNYSCPLWXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[4-(piperidin-1-ylmethyl)benzoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4485831
• LogD (pH = 7.4): -0.8300394
• Log P: 0.7233579
• 摩尔折射率: 91.2163 cm^3
• 极化性: 35.82426 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.37
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3