1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 695423
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H]([C@](CC1)(O)C)C)cc2)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C22H26N2O2/c1-15-14-24(11-10-22(15,2)26)21(25)13-16-8-9-20-18(12-16)17-6-4-5-7-19(17)23(20)3/h4-9,12,15,26H,10-11,13-14H2,1-3H3/t15-,22+/m1/s1
• InChIKey: AVOPOEADNHPDLY-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(9-methyl-9H-carbazol-3-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6706793
• LogD (pH = 7.4): 2.6706793
• Log P: 2.6706793
• 摩尔折射率: 104.071 cm^3
• 极化性: 42.536777 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.05
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2