1-{3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzoyl}piperidine-3-carbonitrile

• ChemBase编号: 507245
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C16H19N3O4S/c17-8-12-3-2-6-18(9-12)16(21)13-4-1-5-15(7-13)24(22,23)19-10-14(20)11-19/h1,4-5,7,12,14,20H,2-3,6,9-11H2
• InChIKey: ZFGGKBNNLHMPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzoyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-[3-(3-hydroxyazetidin-1-ylsulfonyl)benzoyl]piperidine-3-carbonitrile
• 别名: 1-{3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzoyl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19027188
• LogD (pH = 7.4): -0.1902718
• Log P: -0.19027176
• 摩尔折射率: 88.0818 cm^3
• 极化性: 34.112103 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.37
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 2