({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 862236
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]cc1C)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17-14-22-21(23-17)16-24(2)15-18-8-11-25(12-9-18)13-10-19-6-4-5-7-20(19)26-3/h4-7,14,18H,8-13,15-16H2,1-3H3,(H,22,23)
• InChIKey: PRGPAHSTDICXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9311998
• LogD (pH = 7.4): 0.22725216
• Log P: 2.343579
• 摩尔折射率: 107.5739 cm^3
• 极化性: 41.696514 Å^3
• 极化表面积: 44.39 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: 2.77
• LOG S: -2.98
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7