(3R,4S)-3,4-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 472669
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C18H28N2O2/c1-15-13-19(7-6-18(15,2)21)14-16-4-3-5-17(12-16)20-8-10-22-11-9-20/h3-5,12,15,21H,6-11,13-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: AITBJVLCOXOJJU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-(3-morpholin-4-ylbenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3666936
• LogD (pH = 7.4): 0.1763271
• Log P: 1.8821458
• 摩尔折射率: 90.8827 cm^3
• 极化性: 34.944843 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3