4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 357929
• 分子式: C14H28N6O2S
• 平均质量: 344.47612
• 单一同位素质量: 344.19944517
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN(C)C)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)N(C)C)CN(C)C
• InChI: InChI=1S/C14H28N6O2S/c1-6-20-13(11-17(2)3)15-16-14(20)12-7-9-19(10-8-12)23(21,22)18(4)5/h12H,6-11H2,1-5H3
• InChIKey: SXUFRNPNNICTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2223003
• LogD (pH = 7.4): -1.2385194
• Log P: -1.1877072
• 摩尔折射率: 93.3513 cm^3
• 极化性: 35.95191 Å^3
• 极化表面积: 74.57 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: 0
• Log P: -1.01
• LOG S: -1.15
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4