N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 444462
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H31N5O2/c1-4-14-29-21-12-8-7-10-18(21)15-25-13-9-11-19(16-25)27-17-20(23-24-27)22(28)26(5-2)6-3/h4,7-8,10,12,17,19H,1,5-6,9,11,13-16H2,2-3H3
• InChIKey: GIQBADQNIHQCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89430016
• LogD (pH = 7.4): 2.631589
• Log P: 3.1999495
• 摩尔折射率: 126.7842 cm^3
• 极化性: 43.78622 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.01
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7