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

• ChemBase编号: 841738
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nnc[nH]1)C1CN(Cc2c(cc3c(c2)CCC3)OCC)CCC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-24-18-10-15-6-3-5-14(15)9-17(18)12-23-8-4-7-16(11-23)19-20-13-21-22-19/h9-10,13,16H,2-8,11-12H2,1H3,(H,20,21,22)
• InChIKey: DLILXZTZLWPSME-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]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.666032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2942948
• LogD (pH = 7.4): 1.4546301
• Log P: 2.5912175
• 摩尔折射率: 97.9476 cm^3
• 极化性: 36.62032 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5