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

• ChemBase编号: 745092
• 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(Cn2cncc2)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(Cn1cncc1)C
• InChI: InChI=1S/C23H30N6O/c1-19(17-27-11-10-24-18-27)26-16-20-6-5-9-25-23(20)29-14-12-28(13-15-29)21-7-3-4-8-22(21)30-2/h3-11,18-19,26H,12-17H2,1-2H3
• InChIKey: BPPKJCWZFARRBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34152123
• LogD (pH = 7.4): 1.6642451
• Log P: 2.920494
• 摩尔折射率: 121.2623 cm^3
• 极化性: 45.678783 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: 2.07
• LOG S: -2.92
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 8