4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 757571
• 分子式: C16H28N6O3S
• 平均质量: 384.49692
• 单一同位素质量: 384.19435979
• SMILES: S1(=O)(=O)CCN(C(=O)CCCn2c(nnn2)CN2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H28N6O3S/c1-14-4-7-20(8-5-14)13-15-17-18-19-22(15)6-2-3-16(23)21-9-11-26(24,25)12-10-21/h14H,2-13H2,1H3
• InChIKey: GMPKGRRGYHCHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanoyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.6268165
• LogD (pH = 7.4): -1.3159482
• Log P: -1.1909163
• 摩尔折射率: 110.8513 cm^3
• 极化性: 38.56288 Å^3
• 极化表面积: 101.29 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: 7
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6