[(3R,5R)-5-[(dimethylamino)methyl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 333445
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)c(c(sc1)C)CC
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C17H28N2O2S/c1-5-15-12(2)22-11-16(15)17(21)19-8-13(7-18(3)4)6-14(9-19)10-20/h11,13-14,20H,5-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: YDFZNTUICCAKGJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2297653
• LogD (pH = 7.4): 0.05846123
• Log P: 2.1543455
• 摩尔折射率: 93.2059 cm^3
• 极化性: 35.181423 Å^3
• 极化表面积: 43.78 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: 1.36
• LOG S: -2.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5