1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 777026
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N6O3/c29-22(19-16-28(24-23-19)13-10-25-6-2-1-3-7-25)27-11-8-26(9-12-27)15-18-4-5-20-21(14-18)31-17-30-20/h4-5,14,16H,1-3,6-13,15,17H2
• InChIKey: IICFPVXTPYVEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7708694
• LogD (pH = 7.4): 0.54384506
• Log P: 1.7679096
• 摩尔折射率: 128.4089 cm^3
• 极化性: 44.79998 Å^3
• 极化表面积: 75.96 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: 8
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.87
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6