1-(4-{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 473628
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: n1n(cc(n1)CN1CCN(C(=O)C)CC1)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C21H36N6O/c1-18(28)25-14-12-24(13-15-25)16-19-17-27(23-22-19)21-8-10-26(11-9-21)20-6-4-2-3-5-7-20/h17,20-21H,2-16H2,1H3
• InChIKey: IUCFWQFCSBLRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(1-cycloheptylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2240312
• LogD (pH = 7.4): -1.3156755
• Log P: 1.3877579
• 摩尔折射率: 122.7265 cm^3
• 极化性: 43.242405 Å^3
• 极化表面积: 57.5 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: 1.19
• LOG S: -3.05
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6