(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 664674
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C20H33NO3/c1-16(2)17-6-7-19(24-4)18(12-17)13-21-10-5-8-20(14-21,15-22)9-11-23-3/h6-7,12,16,22H,5,8-11,13-15H2,1-4H3
• InChIKey: HCLNXECJCJKYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: {1-[(5-isopropyl-2-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(5-isopropyl-2-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17877
• LogD (pH = 7.4): 1.944366
• Log P: 2.9655657
• 摩尔折射率: 99.322 cm^3
• 极化性: 38.815533 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8