2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethan-1-amine

• ChemBase编号: 390063
• 分子式: C16H26N2
• 平均质量: 246.39104
• 单一同位素质量: 246.20959884
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H26N2/c1-13-5-6-16(10-14(13)2)12-18-9-3-4-15(11-18)7-8-17/h5-6,10,15H,3-4,7-9,11-12,17H2,1-2H3
• InChIKey: CCECMENKFPPIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethan-1-amine
• IUPAC传统名: 2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethanamine
• 别名: 2-[1-(3,4-dimethylbenzyl)piperidin-3-yl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3993661
• LogD (pH = 7.4): -1.8837371
• Log P: 3.0578325
• 摩尔折射率: 79.4839 cm^3
• 极化性: 30.978481 Å^3
• 极化表面积: 29.26 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.79
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 4