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

• ChemBase编号: 788004
• 分子式: C21H27ClN6
• 平均质量: 398.93228
• 单一同位素质量: 398.19857257
• SMILES: n1c2n(nc1CN(CC1CN(CCc3ccc(Cl)cc3)CCC1)C)cccn2
• Canonical SMILES: CN(Cc1nn2c(n1)nccc2)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN6/c1-26(16-20-24-21-23-10-3-12-28(21)25-20)14-18-4-2-11-27(15-18)13-9-17-5-7-19(22)8-6-17/h3,5-8,10,12,18H,2,4,9,11,13-16H2,1H3
• InChIKey: VHGJGFVCZAOPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• 别名: ({1-[2-(4-chlorophenyl)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): 0.08034615
• LogD (pH = 7.4): 1.7118168
• Log P: 3.8644912
• 摩尔折射率: 126.001 cm^3
• 极化性: 43.63001 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: 2.93
• LOG S: -3.6
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 7