(3R,4R)-4-amino-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 638587
• 分子式: C13H18ClFN2O2
• 平均质量: 288.7456232
• 单一同位素质量: 288.10408373
• SMILES: c1(c(cc(cc1Cl)CN1C[C@H]([C@@H](CC1)N)O)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C13H18ClFN2O2/c1-19-13-9(14)4-8(5-10(13)15)6-17-3-2-11(16)12(18)7-17/h4-5,11-12,18H,2-3,6-7,16H2,1H3/t11-,12-/m1/s1
• InChIKey: ICXHMWFKKMDFTG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(3-chloro-5-fluoro-4-methoxybenzyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3295827
• LogD (pH = 7.4): -1.2978472
• Log P: 1.0246011
• 摩尔折射率: 72.564 cm^3
• 极化性: 28.444605 Å^3
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.71
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 3