(3R,4R)-4-amino-1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-ol

• ChemBase编号: 593426
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C15H24N2O3/c1-11-3-4-14(15(9-11)19-2)20-8-7-17-6-5-12(16)13(18)10-17/h3-4,9,12-13,18H,5-8,10,16H2,1-2H3/t12-,13-/m1/s1
• InChIKey: DOTHQTSGPVWKHT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.239111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6629379
• LogD (pH = 7.4): -1.7189704
• Log P: 0.7108523
• 摩尔折射率: 78.5236 cm^3
• 极化性: 31.122051 Å^3
• 极化表面积: 67.95 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.15
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 5