[(1-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 832468
• 分子式: C20H29FN6
• 平均质量: 372.4828632
• 单一同位素质量: 372.24377318
• SMILES: n1n(cc(n1)CNC)C1CCN(C2CCN(c3c(F)cccc3)CC2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H29FN6/c1-22-14-16-15-27(24-23-16)18-8-10-25(11-9-18)17-6-12-26(13-7-17)20-5-3-2-4-19(20)21/h2-5,15,17-18,22H,6-14H2,1H3
• InChIKey: NBDRVMMCOGHXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: ({1-[1'-(2-fluorophenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.011191
• LogD (pH = 7.4): -0.84180015
• Log P: 1.7474852
• 摩尔折射率: 117.6613 cm^3
• 极化性: 40.262154 Å^3
• 极化表面积: 49.22 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: 1.13
• LOG S: -1.87
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5