N,N-dimethyl-3-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]propane-1-sulfonamide

• ChemBase编号: 780759
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N(C)C)CCCn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: O=c1cc(cnn1CCCS(=O)(=O)N(C)C)N1CCCCC1
• InChI: InChI=1S/C14H24N4O3S/c1-16(2)22(20,21)10-6-9-18-14(19)11-13(12-15-18)17-7-4-3-5-8-17/h11-12H,3-10H2,1-2H3
• InChIKey: NZEDTJKFFBYYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]propane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]propane-1-sulfonamide
• 别名: N,N-dimethyl-3-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5945816
• LogD (pH = 7.4): -0.5945808
• Log P: -0.5945808
• 摩尔折射率: 87.5743 cm^3
• 极化性: 33.26533 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.5
• LOG S: -2.02
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5