4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 427951
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N4O3S/c1-13-12-17-6-5-14(13)18-7-3-8-19(10-9-18)15(20)4-2-11-23(16,21)22/h5-6,12H,2-4,7-11H2,1H3,(H2,16,21,22)
• InChIKey: RHBDOSPPXCRNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.702171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6295111
• LogD (pH = 7.4): -1.5693316
• Log P: -0.64504504
• 摩尔折射率: 89.6436 cm^3
• 极化性: 34.748062 Å^3
• 极化表面积: 96.6 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.88
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5