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

• ChemBase编号: 781348
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)NCC=C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H25N3O/c1-4-9-18-17(21)20-10-5-6-16(12-20)19-15-8-7-13(2)14(3)11-15/h4,7-8,11,16,19H,1,5-6,9-10,12H2,2-3H3,(H,18,21)
• InChIKey: HEPXAGNIJMJEKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6775446
• LogD (pH = 7.4): 2.803482
• Log P: 2.8053505
• 摩尔折射率: 88.5718 cm^3
• 极化性: 32.947456 Å^3
• 极化表面积: 44.37 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: 1
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.77
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4