N,N-dimethyl-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 453551
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C16H26N4/c1-18(2)16-7-6-14(10-17-16)11-19-12-15(13-19)20-8-4-3-5-9-20/h6-7,10,15H,3-5,8-9,11-13H2,1-2H3
• InChIKey: ZPSBVJYWKFZLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(3-piperidin-1-ylazetidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8998464
• LogD (pH = 7.4): 0.9207262
• Log P: 2.1567242
• 摩尔折射率: 85.0482 cm^3
• 极化性: 32.432785 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.09
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4