N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide

• ChemBase编号: 835845
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H29N3O/c1-15-10-11-19(13-17(15)3)23-20-8-6-12-25(14-20)22(26)24-21-9-5-7-16(2)18(21)4/h5,7,9-11,13,20,23H,6,8,12,14H2,1-4H3,(H,24,26)
• InChIKey: SIJHEICDVKIZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• 别名: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.605383
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.967817
• LogD (pH = 7.4): 5.116247
• Log P: 5.1185117
• 摩尔折射率: 111.0499 cm^3
• 极化性: 40.786415 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3