3-[(3-methylpiperidin-1-yl)methyl]aniline

• ChemBase编号: 308306
• 分子式: C13H20N2
• 平均质量: 204.3113
• 单一同位素质量: 204.16264865
• SMILES: N1(Cc2cc(N)ccc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H20N2/c1-11-4-3-7-15(9-11)10-12-5-2-6-13(14)8-12/h2,5-6,8,11H,3-4,7,9-10,14H2,1H3
• InChIKey: FBNVXAZXOQRQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpiperidin-1-yl)methyl]aniline
• IUPAC传统名: 3-[(3-methylpiperidin-1-yl)methyl]aniline
• 别名: 3-[(3-methyl-1-piperidinyl)methyl]aniline

登记号

• CAS号: 919018-27-2
• MDL号: MFCD08690176

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1336476
• LogD (pH = 7.4): -0.03122271
• Log P: 2.3010557
• 摩尔折射率: 65.9147 cm^3
• 极化性: 25.195429 Å^3
• 极化表面积: 29.26 Å^2