4-[3-(piperidin-4-ylmethyl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 435201
• 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)c2cc(CC3CCNCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O3S/c20-17(19-8-10-23(21,22)11-9-19)16-3-1-2-15(13-16)12-14-4-6-18-7-5-14/h1-3,13-14,18H,4-12H2
• InChIKey: QJUCUKRDAPCOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[3-(4-piperidinylmethyl)benzoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7503378
• LogD (pH = 7.4): -2.2934277
• Log P: 0.48122862
• 摩尔折射率: 90.5536 cm^3
• 极化性: 35.752144 Å^3
• 极化表面积: 66.48 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: 1
• Log P: -0.24
• LOG S: -2.76
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3