(3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 707931
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)sc2c(c1)cccc2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H25NO3S/c1-14-13-21(9-8-20(14,23)16-6-10-24-11-7-16)19(22)18-12-15-4-2-3-5-17(15)25-18/h2-5,12,14,16,23H,6-11,13H2,1H3/t14-,20+/m1/s1
• InChIKey: LIUQVGKAQJRWAQ-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-benzothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(1-benzothien-2-ylcarbonyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.422641
• LogD (pH = 7.4): 2.422641
• Log P: 2.4226413
• 摩尔折射率: 99.3778 cm^3
• 极化性: 39.45331 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2