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

• ChemBase编号: 372095
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(n(cnn1)C)CC1CCN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H33N5/c1-26-17-24-25-23(26)15-18-7-11-27(12-8-18)21-9-13-28(14-10-21)22-6-5-19-3-2-4-20(19)16-22/h5-6,16-18,21H,2-4,7-15H2,1H3
• InChIKey: WRKAZZHSDQDAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5984413
• LogD (pH = 7.4): 0.58904535
• Log P: 2.8419042
• 摩尔折射率: 117.6986 cm^3
• 极化性: 43.652164 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4