1-(4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 492348
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: [C@]1([C@@H](CN(Cc2cc(sc2)C(=O)C)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H25NO2S/c1-12-9-18(7-6-17(12,20)15-4-3-5-15)10-14-8-16(13(2)19)21-11-14/h8,11-12,15,20H,3-7,9-10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: RZEHBRBMCVZMLF-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.190165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32826144
• LogD (pH = 7.4): 1.9705138
• Log P: 2.3314693
• 摩尔折射率: 86.4667 cm^3
• 极化性: 33.673584 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 1.91
• LOG S: -2.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4