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

• ChemBase编号: 529535
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNCc2nc[nH]c2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNCc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-28-20-7-3-2-6-19(20)26-9-11-27(12-10-26)21-17(5-4-8-24-21)13-22-14-18-15-23-16-25-18/h2-8,15-16,22H,9-14H2,1H3,(H,23,25)
• InChIKey: BNDDFEVOXUHLRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5969456
• LogD (pH = 7.4): 2.0372102
• Log P: 2.2844672
• 摩尔折射率: 111.9482 cm^3
• 极化性: 42.072025 Å^3
• 极化表面积: 69.31 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.86
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 6