N-(1,1-dioxo-1λ6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 522167
• 分子式: C17H30N6O3S
• 平均质量: 398.5235
• 单一同位素质量: 398.21000985
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCS(=O)(=O)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N6O3S/c1-14-4-9-22(10-5-14)13-16-19-20-21-23(16)8-2-3-17(24)18-15-6-11-27(25,26)12-7-15/h14-15H,2-13H2,1H3,(H,18,24)
• InChIKey: ZXPHCYBNMYWEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 14.923127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6708062
• LogD (pH = 7.4): -1.3599378
• Log P: -1.2349058
• 摩尔折射率: 116.1828 cm^3
• 极化性: 40.392303 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.87
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 7