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

• ChemBase编号: 670854
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(ccn1)C)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C21H32N4O/c1-23(17-21-22-11-15-24(21)2)16-19-9-13-25(14-10-19)12-8-18-4-6-20(26-3)7-5-18/h4-7,11,15,19H,8-10,12-14,16-17H2,1-3H3
• InChIKey: NICFLCONLPCWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8073146
• LogD (pH = 7.4): 0.13126813
• Log P: 2.435885
• 摩尔折射率: 107.8791 cm^3
• 极化性: 41.689964 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.21
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7