(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-ol

• ChemBase编号: 589130
• 分子式: C15H25NO3S2
• 平均质量: 331.4939
• 单一同位素质量: 331.12758567
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)S(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C15H25NO3S2/c1-11(2)9-13-10-16(7-6-15(13,4)17)21(18,19)14-12(3)5-8-20-14/h5,8,11,13,17H,6-7,9-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: ZGYRPPNAFJBNQH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(3-methylthiophen-2-ylsulfonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(3-methyl-2-thienyl)sulfonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.703889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7406042
• LogD (pH = 7.4): 2.7406042
• Log P: 2.7406042
• 摩尔折射率: 85.8457 cm^3
• 极化性: 34.382107 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.67
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3