4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 513489
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)CCN(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H27N3O3S/c1-16-3-2-4-17(15-16)20-9-7-19(8-10-20)6-5-18(22)21-11-13-25(23,24)14-12-21/h2-4,15H,5-14H2,1H3
• InChIKey: LRUTXYZLNLQMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7980023
• LogD (pH = 7.4): 0.37289962
• Log P: 0.45759302
• 摩尔折射率: 99.5793 cm^3
• 极化性: 38.95513 Å^3
• 极化表面积: 60.93 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: 0.7
• LOG S: -2.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4