4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 472215
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25NO4S/c1-14-2-4-16(5-3-14)23-17-6-10-19(11-7-17)18(20)15-8-12-24(21,22)13-9-15/h2-5,15,17H,6-13H2,1H3
• InChIKey: IKVAGWZZOJKRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(4-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8825587
• LogD (pH = 7.4): 0.8825594
• Log P: 0.8825595
• 摩尔折射率: 93.3899 cm^3
• 极化性: 36.97215 Å^3
• 极化表面积: 63.68 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: 1.6
• LOG S: -3.13
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3