3-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1-(4-methoxyphenyl)urea

• ChemBase编号: 511721
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H27N3O4S/c1-25-17-4-2-14(3-5-17)19-18(22)20-15-6-10-21(11-7-15)16-8-12-26(23,24)13-9-16/h2-5,15-16H,6-13H2,1H3,(H2,19,20,22)
• InChIKey: CWGJDSKRRHJTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(4-methoxyphenyl)urea
• IUPAC传统名: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(4-methoxyphenyl)urea
• 别名: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N'-(4-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.196556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8961475
• LogD (pH = 7.4): -0.40395698
• Log P: -0.18973507
• 摩尔折射率: 102.2387 cm^3
• 极化性: 39.711796 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4