1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 669658
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(nnn(c1)CC1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31N5O2/c1-2-14-30-22-10-4-3-9-20(22)17-26-11-7-8-19(15-26)16-28-18-21(24-25-28)23(29)27-12-5-6-13-27/h2-4,9-10,18-19H,1,5-8,11-17H2
• InChIKey: UWLOPZGNXARQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[2-(allyloxy)benzyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.048086364
• LogD (pH = 7.4): 1.7964357
• Log P: 2.9368856
• 摩尔折射率: 129.768 cm^3
• 极化性: 44.900124 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.43
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8