(3R,4R)-1-({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 560358
• 分子式: C21H26FNO4
• 平均质量: 375.4338432
• 单一同位素质量: 375.18458654
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)Cc1cc(OCc2ccc(F)cc2)c(cc1)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc(c(c1)OCc1ccc(cc1)F)OC
• InChI: InChI=1S/C21H26FNO4/c1-26-20-7-4-16(11-23-9-8-17(13-24)19(25)12-23)10-21(20)27-14-15-2-5-18(22)6-3-15/h2-7,10,17,19,24-25H,8-9,11-14H2,1H3/t17-,19+/m1/s1
• InChIKey: QPYYUMHNEKMRJT-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{3-[(4-fluorobenzyl)oxy]-4-methoxybenzyl}-4-(hydroxymethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.027925983
• LogD (pH = 7.4): 1.6936387
• Log P: 2.2117887
• 摩尔折射率: 102.1611 cm^3
• 极化性: 39.546055 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.63
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7