4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 383152
• 分子式: C18H31N5O3S
• 平均质量: 397.53544
• 单一同位素质量: 397.21476088
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCS(=O)(=O)CC1)CN(C)C
• InChI: InChI=1S/C18H31N5O3S/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-27(25,26)12-8-15/h14-15H,4-13H2,1-3H3
• InChIKey: UXQWHLYLWLYDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 1-(5-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4087741
• LogD (pH = 7.4): -1.424993
• Log P: -1.3741807
• 摩尔折射率: 107.2874 cm^3
• 极化性: 41.149643 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.89
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5