{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine

• ChemBase编号: 333680
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-12-6-7-14(20(12)2)16-19-18-15(24-16)10-17-9-13-5-4-8-21(11-13)25(3,22)23/h6-7,13,17H,4-5,8-11H2,1-3H3
• InChIKey: HMFDOBOHOHHWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.90823
• LogD (pH = 7.4): -1.2118652
• Log P: -0.71500957
• 摩尔折射率: 107.3854 cm^3
• 极化性: 37.829082 Å^3
• 极化表面积: 93.26 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: 1
• Log P: -0.35
• LOG S: -1.89
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5