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

• ChemBase编号: 348090
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-9-10-19(12-16(15)2)23-20-7-5-11-24(14-20)28(26,27)21-8-4-6-18(13-21)22-17(3)25/h4,6,8-10,12-13,20,23H,5,7,11,14H2,1-3H3,(H,22,25)
• InChIKey: SAIBFFVETUBDLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.782676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9308527
• LogD (pH = 7.4): 3.0298247
• Log P: 3.0312455
• 摩尔折射率: 114.4487 cm^3
• 极化性: 43.224567 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: 3.99
• LOG S: -5.47
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4