1-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 511561
• 分子式: C23H34N6
• 平均质量: 394.55626
• 单一同位素质量: 394.28449512
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N6/c1-26-11-13-28(14-12-26)17-22-24-25-23(27(22)2)18-7-9-29(10-8-18)21-15-19-5-3-4-6-20(19)16-21/h3-6,18,21H,7-17H2,1-2H3
• InChIKey: UVVPROUIPKUZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9521928
• LogD (pH = 7.4): -0.8168562
• Log P: 1.7021635
• 摩尔折射率: 120.5599 cm^3
• 极化性: 45.566967 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.91
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4