3-[methyl({3-[4-(4-methylphenyl)piperazin-1-yl]propyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 816454
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S1(=O)(=O)CC(CC1)N(CCCN1CCN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCCN1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O2S/c1-17-4-6-18(7-5-17)22-13-11-21(12-14-22)10-3-9-20(2)19-8-15-25(23,24)16-19/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: CTCDNFPNAWOKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({3-[4-(4-methylphenyl)piperazin-1-yl]propyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({3-[4-(4-methylphenyl)piperazin-1-yl]propyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl{3-[4-(4-methylphenyl)-1-piperazinyl]propyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9615353
• LogD (pH = 7.4): 0.88689023
• Log P: 1.3005185
• 摩尔折射率: 105.0134 cm^3
• 极化性: 41.09907 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6