2-(aminomethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 574262
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(c(c(c1)C)OC)C
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H25N3O2/c1-11-8-13(9-12(2)15(11)21-3)18-16(20)19-7-5-4-6-14(19)10-17/h8-9,14H,4-7,10,17H2,1-3H3,(H,18,20)
• InChIKey: RDDWYVBRDVOXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63691294
• LogD (pH = 7.4): 0.5480852
• Log P: 2.3070836
• 摩尔折射率: 85.6987 cm^3
• 极化性: 32.39499 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3