1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase编号: 723337
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2sc(cc2)C)CCC1)N1CCCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N3O3S2/c1-14-6-7-15(23-14)16(20)17-8-5-11-19(13-12-17)24(21,22)18-9-3-2-4-10-18/h6-7H,2-5,8-13H2,1H3
• InChIKey: IRSVRKMDSVZGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.300656
• LogD (pH = 7.4): 1.3006568
• Log P: 1.3006568
• 摩尔折射率: 96.3738 cm^3
• 极化性: 37.45763 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.34
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1