{1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol

• ChemBase编号: 456092
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C19H31NO2/c1-16-6-7-17(2)18(12-16)13-20-10-4-8-19(14-20,15-21)9-5-11-22-3/h6-7,12,21H,4-5,8-11,13-15H2,1-3H3
• InChIKey: ZFQAZGSDSULWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-(2,5-dimethylbenzyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020445107
• LogD (pH = 7.4): 1.4414628
• Log P: 3.3496392
• 摩尔折射率: 93.3514 cm^3
• 极化性: 36.234905 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.72
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7