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

• ChemBase编号: 551358
• 分子式: C16H27NOS
• 平均质量: 281.45668
• 单一同位素质量: 281.18133549
• SMILES: c1(c(ccs1)C)CN1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1sccc1C)C
• InChI: InChI=1S/C16H27NOS/c1-12(2)9-14-10-17(7-6-16(14,4)18)11-15-13(3)5-8-19-15/h5,8,12,14,18H,6-7,9-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: YRDPHQSQASGSKU-GOEBONIOSA-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)methyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(3-methyl-2-thienyl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17045312
• LogD (pH = 7.4): 1.305561
• Log P: 3.5950615
• 摩尔折射率: 83.0613 cm^3
• 极化性: 32.40928 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.23
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4