methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 789733
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)CCN(Cc1c(cc(c(c1)OC)OC)OC)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(CCn1nnc(c1)C(=O)N1CCCCC1)C)OC
• InChI: InChI=1S/C21H31N5O4/c1-24(14-16-12-19(29-3)20(30-4)13-18(16)28-2)10-11-26-15-17(22-23-26)21(27)25-8-6-5-7-9-25/h12-13,15H,5-11,14H2,1-4H3
• InChIKey: YZFRIVSFFAKBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl({2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-(2,4,5-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.030249912
• LogD (pH = 7.4): 1.5725713
• Log P: 1.8245428
• 摩尔折射率: 125.9815 cm^3
• 极化性: 43.57896 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.01
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6