1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 550537
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N5O3/c29-23(20-16-28(25-24-20)9-8-18-4-2-1-3-5-18)27-12-10-26(11-13-27)15-19-6-7-21-22(14-19)31-17-30-21/h6-7,14,16,18H,1-5,8-13,15,17H2
• InChIKey: BXZBZEXVPOZDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7830029
• LogD (pH = 7.4): 3.3639367
• Log P: 3.3797972
• 摩尔折射率: 128.6708 cm^3
• 极化性: 45.107304 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.2
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6