1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 782449
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN(c1ccccc1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-14-22(11-10-20(16,24)17-8-12-25-13-9-17)19(23)15-21(2)18-6-4-3-5-7-18/h3-7,16-17,24H,8-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: SNUJJRMKRHNDDJ-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (3R*,4R*)-3-methyl-1-(N-methyl-N-phenylglycyl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3426208
• LogD (pH = 7.4): 1.3426212
• Log P: 1.3426212
• 摩尔折射率: 99.5106 cm^3
• 极化性: 38.313923 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4