{3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 765808
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)C1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C19H29NO2/c1-16-5-2-3-6-17(16)13-19(15-21)9-4-10-20(14-19)18-7-11-22-12-8-18/h2-3,5-6,18,21H,4,7-15H2,1H3
• InChIKey: MRLZGFVJHHZGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8612713
• LogD (pH = 7.4): 0.308385
• Log P: 2.5557182
• 摩尔折射率: 90.9872 cm^3
• 极化性: 35.503704 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.22
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4