3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 692180
• 分子式: C15H16F3N3O3S
• 平均质量: 375.3660496
• 单一同位素质量: 375.08644705
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3S/c16-15(17,18)10-20-14(22)12-4-1-5-13(7-12)25(23,24)21-6-2-3-11(8-19)9-21/h1,4-5,7,11H,2-3,6,9-10H2,(H,20,22)
• InChIKey: YBLUGDVXVUILOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(3-cyanopiperidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.886614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3430082
• LogD (pH = 7.4): 1.3430082
• Log P: 1.3430083
• 摩尔折射率: 84.6417 cm^3
• 极化性: 31.809538 Å^3
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.69
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 4