1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 485838
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H31N3O2/c1-16-5-4-6-18(13-16)22-11-9-21(10-12-22)15-19(24)23-8-7-20(3,25)17(2)14-23/h4-6,13,17,25H,7-12,14-15H2,1-3H3/t17-,20+/m1/s1
• InChIKey: SDZSNALUZBAJMM-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44277522
• LogD (pH = 7.4): 1.5642127
• Log P: 1.6381832
• 摩尔折射率: 102.057 cm^3
• 极化性: 39.069775 Å^3
• 极化表面积: 47.02 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: 2.64
• LOG S: -3.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3