4-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(piperazin-1-yl)ethyl]benzamide

• ChemBase编号: 530953
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1CC(C1)O)c1ccc(C(=O)NCCN2CCNCC2)cc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCN1CCNCC1
• InChI: InChI=1S/C16H24N4O4S/c21-14-11-20(12-14)25(23,24)15-3-1-13(2-4-15)16(22)18-7-10-19-8-5-17-6-9-19/h1-4,14,17,21H,5-12H2,(H,18,22)
• InChIKey: CVQMCSNPTJMTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(piperazin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxyazetidin-1-ylsulfonyl)-N-[2-(piperazin-1-yl)ethyl]benzamide
• 别名: 4-[(3-hydroxy-1-azetidinyl)sulfonyl]-N-[2-(1-piperazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.8936615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.345626
• LogD (pH = 7.4): -3.0298626
• Log P: -1.2181987
• 摩尔折射率: 94.7524 cm^3
• 极化性: 37.284973 Å^3
• 极化表面积: 101.98 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: 6
• 质子供体: 3
• Log P: -1.15
• LOG S: -2.21
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 5