3-cyano-N-(1-cycloheptylpiperidin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 754183
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: S(=O)(=O)(NC1CN(C2CCCCCC2)CCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H27N3O2S/c20-14-16-7-5-11-19(13-16)25(23,24)21-17-8-6-12-22(15-17)18-9-3-1-2-4-10-18/h5,7,11,13,17-18,21H,1-4,6,8-10,12,15H2
• InChIKey: AMJNJQFQCIXZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-(1-cycloheptylpiperidin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-cyano-N-(1-cycloheptylpiperidin-3-yl)benzenesulfonamide
• 别名: 3-cyano-N-(1-cycloheptyl-3-piperidinyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.92328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4701069
• LogD (pH = 7.4): 2.210514
• Log P: 3.2111704
• 摩尔折射率: 99.6797 cm^3
• 极化性: 39.596992 Å^3
• 极化表面积: 73.2 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: 1
• Log P: 4.17
• LOG S: -4.65
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 3