(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol

• ChemBase编号: 758436
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H27NO3S/c1-13-12-19(9-7-18(13,21)8-10-22-2)17(20)16-11-14-5-3-4-6-15(14)23-16/h11,13,21H,3-10,12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: WCIACLZIOMCYOW-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5029492
• LogD (pH = 7.4): 2.5029492
• Log P: 2.5029492
• 摩尔折射率: 93.1792 cm^3
• 极化性: 35.486656 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: 2.49
• LOG S: -3.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4