N-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide

• ChemBase编号: 641020
• 分子式: C19H21F2N3O3S
• 平均质量: 409.4501464
• 单一同位素质量: 409.12716899
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O3S/c1-13(25)22-14-4-7-17(8-5-14)28(26,27)24-10-2-3-16(12-24)23-15-6-9-18(20)19(21)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3,(H,22,25)
• InChIKey: DONILPKJMYFUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(4-{3-[(3,4-difluorophenyl)amino]piperidin-1-ylsulfonyl}phenyl)acetamide
• 别名: N-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}sulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.478437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2817662
• LogD (pH = 7.4): 2.289704
• Log P: 2.2898066
• 摩尔折射率: 104.7991 cm^3
• 极化性: 39.142082 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.67
• LOG S: -5.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4