{1-[(2-ethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol

• ChemBase编号: 467163
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N1(Cc2c(CC)cccc2)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccccc1CC
• InChI: InChI=1S/C19H31NO2/c1-3-17-8-4-5-9-18(17)14-20-12-6-10-19(15-20,16-21)11-7-13-22-2/h4-5,8-9,21H,3,6-7,10-16H2,1-2H3
• InChIKey: LUDSXUVOQUGJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-ethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-(2-ethylbenzyl)-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): -0.030709168
• LogD (pH = 7.4): 1.4226689
• Log P: 3.2807865
• 摩尔折射率: 92.9112 cm^3
• 极化性: 36.313503 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.79
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8