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

• ChemBase编号: 730350
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(Cc2cnc(N(C)C)cc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C20H28N4/c1-23(2)20-12-9-17(15-22-20)16-24-14-6-4-8-19(24)11-10-18-7-3-5-13-21-18/h3,5,7,9,12-13,15,19H,4,6,8,10-11,14,16H2,1-2H3
• InChIKey: MZVGYCPKNXLDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-{[2-(2-pyridin-2-ylethyl)piperidin-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): 0.17077635
• LogD (pH = 7.4): 1.8098551
• Log P: 3.4235513
• 摩尔折射率: 100.386 cm^3
• 极化性: 38.424904 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6