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

• ChemBase编号: 789358
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: S(=O)(=O)(N1CC(Nc2cc(F)ccc2)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-14(24)21-16-7-9-19(10-8-16)27(25,26)23-11-3-6-18(13-23)22-17-5-2-4-15(20)12-17/h2,4-5,7-10,12,18,22H,3,6,11,13H2,1H3,(H,21,24)
• InChIKey: UKIXIFFHRPVYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(4-{3-[(3-fluorophenyl)amino]piperidin-1-ylsulfonyl}phenyl)acetamide
• 别名: N-[4-({3-[(3-fluorophenyl)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): 2.1418402
• LogD (pH = 7.4): 2.1470375
• Log P: 2.1471045
• 摩尔折射率: 104.5827 cm^3
• 极化性: 39.401634 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: 3.49
• LOG S: -4.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4