{4-benzyl-1-[(3-methylphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 424100
• 分子式: C21H27NO
• 平均质量: 309.44518
• 单一同位素质量: 309.20926449
• SMILES: N1(Cc2cc(ccc2)C)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C21H27NO/c1-18-6-5-9-20(14-18)16-22-12-10-21(17-23,11-13-22)15-19-7-3-2-4-8-19/h2-9,14,23H,10-13,15-17H2,1H3
• InChIKey: IACGAJKVHVLBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[(3-methylphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[(3-methylphenyl)methyl]piperidin-4-yl}methanol
• 别名: [4-benzyl-1-(3-methylbenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8823992
• LogD (pH = 7.4): 2.3839784
• Log P: 4.163098
• 摩尔折射率: 97.2783 cm^3
• 极化性: 37.822033 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.5
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5