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

• ChemBase编号: 691032
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1cccs1
• InChI: InChI=1S/C18H27NO3S/c1-14-13-19(17(20)5-4-16-3-2-12-23-16)9-8-18(14,21)15-6-10-22-11-7-15/h2-3,12,14-15,21H,4-11,13H2,1H3/t14-,18+/m1/s1
• InChIKey: ZPJIQRYXCZJOTR-KDOFPFPSSA-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]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[3-(2-thienyl)propanoyl]-4-piperidinol

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): 1.7517922
• LogD (pH = 7.4): 1.7517923
• Log P: 1.7517924
• 摩尔折射率: 91.9499 cm^3
• 极化性: 35.84148 Å^3
• 极化表面积: 49.77 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: 2.05
• LOG S: -3.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4