(3R,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 407866
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(Cc2c(OCC)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccccc1OCC
• InChI: InChI=1S/C18H29NO3/c1-4-22-17-8-6-5-7-16(17)14-19-11-9-18(20,10-12-21-3)15(2)13-19/h5-8,15,20H,4,9-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: IUOYHZIQPYNEPO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2-ethoxybenzyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9614006
• LogD (pH = 7.4): 0.80127823
• Log P: 1.8479154
• 摩尔折射率: 89.7517 cm^3
• 极化性: 35.20915 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.01
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7