1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 580788
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)Cc2cnccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-20(24)9-11-22(19(23)13-17-8-5-10-21-14-17)15-18(20)12-16-6-3-2-4-7-16/h2-8,10,14,18,24H,9,11-13,15H2,1H3/t18-,20+/m0/s1
• InChIKey: ABYJBMZIGFCHPG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(3-pyridinylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6090297
• LogD (pH = 7.4): 1.6889168
• Log P: 1.6900636
• 摩尔折射率: 94.2992 cm^3
• 极化性: 36.696247 Å^3
• 极化表面积: 53.43 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: 2.04
• LOG S: -2.01
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4