1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 272255
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: C1(C(=O)N)CN(Cc2cc(CN)ccc2)CCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C14H21N3O/c15-8-11-3-1-4-12(7-11)9-17-6-2-5-13(10-17)14(16)18/h1,3-4,7,13H,2,5-6,8-10,15H2,(H2,16,18)
• InChIKey: CJOCAKIMIJTCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide

登记号

• MDL号: MFCD09740797
• PubChem SID: 164328165
• PubChem CID: 16793971

理论计算性质

• Acid pKa: 16.434189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.7618876
• LogD (pH = 7.4): -3.2582152
• Log P: 0.4624865
• 摩尔折射率: 73.1242 cm^3
• 极化性: 28.591534 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 104 - 106°C
• 疏水性(logP): 0.597

产品相关信息

• 纯度: 95%