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

• ChemBase编号: 636938
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(22,23)20-12-8-16(9-13-20)24-15-6-4-14(5-7-15)17(21)19-10-3-11-19/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: CPGVDUJDJAQKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(azetidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[4-(azetidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-[4-(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): -0.25796267
• LogD (pH = 7.4): -0.25796124
• Log P: -0.2579612
• 摩尔折射率: 96.1808 cm^3
• 极化性: 37.67848 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: -0.55
• LOG S: -2.72
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3