(3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 506737
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1F)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C18H27FN2O3/c1-24-18-10-13(2-3-15(18)19)11-20-7-6-16(17(23)12-20)21-8-4-14(22)5-9-21/h2-3,10,14,16-17,22-23H,4-9,11-12H2,1H3/t16-,17-/m1/s1
• InChIKey: CMOXAVBTRFIESH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4-fluoro-3-methoxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.224253
• LogD (pH = 7.4): -1.3557346
• Log P: 0.5542443
• 摩尔折射率: 91.5528 cm^3
• 极化性: 35.61003 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.23
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3