methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 488695
• 分子式: C20H21N3
• 平均质量: 303.40084
• 单一同位素质量: 303.17354769
• SMILES: N(C(c1cnccc1)C)(Cc1ccc(c2ncccc2)cc1)C
• Canonical SMILES: CC(c1cccnc1)N(Cc1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C20H21N3/c1-16(19-6-5-12-21-14-19)23(2)15-17-8-10-18(11-9-17)20-7-3-4-13-22-20/h3-14,16H,15H2,1-2H3
• InChIKey: IVZZYSVXVCHVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-1-pyridin-3-yl-N-(4-pyridin-2-ylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96899
• LogD (pH = 7.4): 2.7675602
• Log P: 3.6534216
• 摩尔折射率: 94.0825 cm^3
• 极化性: 38.10433 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.8
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5