(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-4-ol

• ChemBase编号: 790071
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(sc1)C(C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C17H27NO3S/c1-12(2)15-9-14(11-22-15)16(19)18-7-5-17(20,6-8-21-4)13(3)10-18/h9,11-13,20H,5-8,10H2,1-4H3/t13-,17-/m1/s1
• InChIKey: IFHFWIULILGSFC-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropylthiophene-3-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1632648
• LogD (pH = 7.4): 2.1632648
• Log P: 2.1632648
• 摩尔折射率: 90.0267 cm^3
• 极化性: 34.44726 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5