1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 482412
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H29N5O/c1-2-26-20-13-18-5-3-4-17(18)12-19(20)14-24-8-6-23(7-9-24)10-11-25-16-21-15-22-25/h12-13,15-16H,2-11,14H2,1H3
• InChIKey: UZWVCOQGGMFHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26643246
• LogD (pH = 7.4): 1.9897194
• Log P: 2.5116458
• 摩尔折射率: 116.9103 cm^3
• 极化性: 39.97822 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.25
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7