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

• ChemBase编号: 792005
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1c2n(nc1CN(CC1CN(CCc3ccc(cc3)OC)CCC1)C)cccn2
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C22H30N6O/c1-26(17-21-24-22-23-11-4-13-28(22)25-21)15-19-5-3-12-27(16-19)14-10-18-6-8-20(29-2)9-7-18/h4,6-9,11,13,19H,3,5,10,12,14-17H2,1-2H3
• InChIKey: OTHWOBWSGWSQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6884038
• LogD (pH = 7.4): 0.91956127
• Log P: 3.104219
• 摩尔折射率: 127.6594 cm^3
• 极化性: 44.289757 Å^3
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.99
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 8