(3R,4R)-4-amino-1-[4-(4-methylphenoxymethyl)benzoyl]piperidin-3-ol

• ChemBase编号: 521509
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2ccc(COc3ccc(cc3)C)cc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)COc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-14-2-8-17(9-3-14)25-13-15-4-6-16(7-5-15)20(24)22-11-10-18(21)19(23)12-22/h2-9,18-19,23H,10-13,21H2,1H3/t18-,19-/m1/s1
• InChIKey: JRZGEEKOQUXAIK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[4-(4-methylphenoxymethyl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[4-(4-methylphenoxymethyl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{4-[(4-methylphenoxy)methyl]benzoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1060612
• LogD (pH = 7.4): -0.097768076
• Log P: 1.8723446
• 摩尔折射率: 97.5257 cm^3
• 极化性: 37.653866 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4