1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 712973
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CN(CC(=O)N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O2/c1-14-5-7-16(8-6-14)12-19(4)13-17(21)20-10-9-18(3,22)15(2)11-20/h5-8,15,22H,9-13H2,1-4H3/t15-,18+/m1/s1
• InChIKey: BUEOUKXOJXIIRW-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-[N-methyl-N-(4-methylbenzyl)glycyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28668106
• LogD (pH = 7.4): 1.3149272
• Log P: 1.6244166
• 摩尔折射率: 90.121 cm^3
• 极化性: 34.974346 Å^3
• 极化表面积: 43.78 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: 2.77
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4