dimethyl({[4-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 509607
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2c(OCC=C)cccc2)CC1)CN(C)C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-14-27-19-9-7-6-8-18(19)15-26-12-10-17(11-13-26)21-23-22-20(25(21)4)16-24(2)3/h5-9,17H,1,10-16H2,2-4H3
• InChIKey: UBSNSGHJSXDKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: 1-(5-{1-[2-(allyloxy)benzyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7258517
• LogD (pH = 7.4): 1.070875
• Log P: 2.0403056
• 摩尔折射率: 112.4009 cm^3
• 极化性: 42.39852 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.92
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8