[(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 532002
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• InChI: InChI=1S/C23H37N5O/c1-3-4-5-23-25-16-22(26-23)19-28(17-20-6-10-24-11-7-20)18-21-8-12-27(13-9-21)14-15-29-2/h6-7,10-11,16,21H,3-5,8-9,12-15,17-19H2,1-2H3,(H,25,26)
• InChIKey: GSYWSWQFTORUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.286518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.578437
• LogD (pH = 7.4): 0.4824747
• Log P: 2.5376143
• 摩尔折射率: 119.0712 cm^3
• 极化性: 46.40361 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.39
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9