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

• ChemBase编号: 568536
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)Cc2cnccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C15H22N2O2/c1-3-13-11-17(8-6-15(13,2)19)14(18)9-12-5-4-7-16-10-12/h4-5,7,10,13,19H,3,6,8-9,11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: KGOMCVNRNHWGTG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47522566
• LogD (pH = 7.4): 0.5551128
• Log P: 0.5562597
• 摩尔折射率: 74.2042 cm^3
• 极化性: 28.940887 Å^3
• 极化表面积: 53.43 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: 0.99
• LOG S: -0.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3