N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide

• ChemBase编号: 604191
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H30N2O3S/c1-7-13-11-21(9-8-19(13,6)24)16(22)14-10-12(2)25-15(14)20-17(23)18(3,4)5/h10,13,24H,7-9,11H2,1-6H3,(H,20,23)/t13-,19+/m0/s1
• InChIKey: YMCIBMIPHQDJDC-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide
• 别名: N-(3-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-5-methyl-2-thienyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 10.359657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0733066
• LogD (pH = 7.4): 4.07286
• Log P: 4.0733123
• 摩尔折射率: 102.1971 cm^3
• 极化性: 38.65073 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.68
• LOG S: -5.01
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4