({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine

• ChemBase编号: 670953
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: n1c2n(nc1CN(CC1CN(CCc3c(F)cccc3)CCC1)C)cccn2
• Canonical SMILES: CN(Cc1nn2c(n1)nccc2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H27FN6/c1-26(16-20-24-21-23-10-5-12-28(21)25-20)14-17-6-4-11-27(15-17)13-9-18-7-2-3-8-19(18)22/h2-3,5,7-8,10,12,17H,4,6,9,11,13-16H2,1H3
• InChIKey: NCQNYNJNUWCELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methyl([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15892479
• LogD (pH = 7.4): 1.7561699
• Log P: 3.4472737
• 摩尔折射率: 121.4126 cm^3
• 极化性: 41.425697 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.02
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 7