1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 434509
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-24-18(10-26-12-20-11-21-26)22-23-19(24)15-4-6-25(7-5-15)9-14-2-3-16-17(8-14)28-13-27-16/h2-3,8,11-12,15H,4-7,9-10,13H2,1H3
• InChIKey: DYJPUEXBLUUVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9347453
• LogD (pH = 7.4): -0.16280028
• Log P: 0.6143773
• 摩尔折射率: 116.6893 cm^3
• 极化性: 39.168205 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.48
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5