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

• ChemBase编号: 406929
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(Cn2nccc2)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(Cn1cccn1)C
• InChI: InChI=1S/C23H30N6O/c1-19(18-29-12-6-11-26-29)25-17-20-7-5-10-24-23(20)28-15-13-27(14-16-28)21-8-3-4-9-22(21)30-2/h3-12,19,25H,13-18H2,1-2H3
• InChIKey: AOVXFPSCUGWBBR-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-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(pyrazol-1-yl)propan-2-yl]amine
• 别名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4246703
• LogD (pH = 7.4): 2.1476853
• Log P: 3.243148
• 摩尔折射率: 132.3142 cm^3
• 极化性: 45.67287 Å^3
• 极化表面积: 58.45 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.24
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 8