({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 779941
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(Cn2ncnc2)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(Cn1cncn1)C
• InChI: InChI=1S/C22H29N7O/c1-18(15-29-17-23-16-26-29)25-14-19-6-5-9-24-22(19)28-12-10-27(11-13-28)20-7-3-4-8-21(20)30-2/h3-9,16-18,25H,10-15H2,1-2H3
• InChIKey: HFTVYDDCCMGZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20529369
• LogD (pH = 7.4): 1.5373847
• Log P: 2.5566285
• 摩尔折射率: 131.4883 cm^3
• 极化性: 44.788918 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.32
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8