3-(azetidine-1-carbonyl)-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 483331
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C19H29N3O3S/c1-16-7-3-4-10-21(16)14-13-20(2)26(24,25)18-9-5-8-17(15-18)19(23)22-11-6-12-22/h5,8-9,15-16H,3-4,6-7,10-14H2,1-2H3
• InChIKey: WYYMTFRCMNRFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7579067
• LogD (pH = 7.4): 0.9679357
• Log P: 1.4986416
• 摩尔折射率: 104.3574 cm^3
• 极化性: 40.610302 Å^3
• 极化表面积: 60.93 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: 1.98
• LOG S: -3.66
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5