3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 515352
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H25NO4S/c1-14-3-2-4-17(11-14)23-16-5-8-19(9-6-16)18(20)12-15-7-10-24(21,22)13-15/h2-4,11,15-16H,5-10,12-13H2,1H3
• InChIKey: YUMSUAQUZKBQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70454556
• LogD (pH = 7.4): 0.704546
• Log P: 0.704546
• 摩尔折射率: 93.287 cm^3
• 极化性: 36.972794 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4