(3R,4R)-1-[(2-ethoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 554201
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: [C@]1([C@@H](CN(Cc2c(OCC)cccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: CCOc1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H31NO3/c1-3-24-19-7-5-4-6-17(19)15-21-11-10-20(22,16(2)14-21)18-8-12-23-13-9-18/h4-7,16,18,22H,3,8-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: SOEZGTUZQOKUHT-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2-ethoxybenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6396056
• LogD (pH = 7.4): 1.1070305
• Log P: 2.256718
• 摩尔折射率: 97.1363 cm^3
• 极化性: 38.16416 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.58
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5