N-(4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 671395
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-6-9-20(13-16(15)2)24-21-5-4-12-25(14-21)22(27)18-7-10-19(11-8-18)23-17(3)26/h6-11,13,21,24H,4-5,12,14H2,1-3H3,(H,23,26)
• InChIKey: XFCZWSFCWRLZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.126279
• LogD (pH = 7.4): 3.27361
• Log P: 3.2758548
• 摩尔折射率: 111.3692 cm^3
• 极化性: 40.77988 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4