({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 438377
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nccn1c1cccc(c1)C)C
• InChI: InChI=1S/C27H36N4O/c1-22-5-4-6-25(19-22)31-18-14-28-27(31)21-29(2)20-24-12-16-30(17-13-24)15-11-23-7-9-26(32-3)10-8-23/h4-10,14,18-19,24H,11-13,15-17,20-21H2,1-3H3
• InChIKey: XODBTBFKBDWEEJ-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-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(3-methylphenyl)imidazol-2-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-methylphenyl)-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): -0.83014196
• LogD (pH = 7.4): 2.2133462
• Log P: 4.607265
• 摩尔折射率: 143.0172 cm^3
• 极化性: 52.015404 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.06
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8