4-[3-(azetidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 419755
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCC1
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(22,23)20-11-7-15(8-12-20)24-16-6-3-5-14(13-16)17(21)19-9-4-10-19/h3,5-6,13,15H,4,7-12H2,1-2H3
• InChIKey: FTHUZCCZOGHSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azetidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[3-(azetidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-[3-(azetidin-1-ylcarbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25796264
• LogD (pH = 7.4): -0.25796124
• Log P: -0.2579612
• 摩尔折射率: 96.1808 cm^3
• 极化性: 37.679066 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.75
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3