1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 395614
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C17H25NO3S/c1-13-12-18(16(19)11-15-3-2-10-22-15)7-6-17(13,20)14-4-8-21-9-5-14/h2-3,10,13-14,20H,4-9,11-12H2,1H3/t13-,17+/m1/s1
• InChIKey: ZLHMXOGFOIGMEK-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(2-thienylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3072237
• LogD (pH = 7.4): 1.3072237
• Log P: 1.3072237
• 摩尔折射率: 87.1949 cm^3
• 极化性: 34.005516 Å^3
• 极化表面积: 49.77 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: 1.54
• LOG S: -2.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3